[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate

C248H238N14O51S13 — CID 172960844

IUPAC[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCCC(Cc1ccc(C(=O)Oc2ccc3cc(CC(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1)O[N+](=O)[O-].CCC(Cc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(C(N)=S)cc4)ccc3c2)cc1)O[N+](=O)[O-].CCCCC(=O)Oc1ccc2cc([C@H](C)C(=O)Oc3ccc(N=C=S)cc3)ccc2c1.CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(C(N)=S)cc4)ccc3c2)cc1.CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1.C[C@H](C(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)OCO/N=[N+](\[O-])N1CCCC1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)Oc1ccc(N=C=S)cc1)c1ccc2cc(OC(=O)CC(C)(C)SN=O)ccc2c1
InChIInChI=1S/C31H28N2O7S.C30H24N2O7S.C29H23NO4S.C29H25NO4S.C28H29NO7S2.C26H33N3O6S2.C25H22N2O5S2.C25H31NO7S2.C25H23NO4S/c1-3-26(40-33(36)37)16-20-4-6-22(7-5-20)31(35)39-28-15-12-24-17-23(8-9-25(24)18-28)19(2)30(34)38-27-13-10-21(11-14-27)29(32)41;1-2-26(39-32(35)36)16-20-3-6-22(7-4-20)30(34)38-28-12-9-23-15-21(5-8-24(23)18-28)17-29(33)37-27-13-10-25(11-14-27)31-19-40;1-3-20-4-6-21(7-5-20)29(32)34-27-13-10-23-16-22(8-9-24(23)17-27)19(2)28(31)33-26-14-11-25(12-15-26)30-18-35;1-3-19-4-6-21(7-5-19)29(32)34-26-15-12-23-16-22(8-9-24(23)17-26)18(2)28(31)33-25-13-10-20(11-14-25)27(30)35;1-19(28(31)36-24-11-6-20(7-12-24)18-34-29(32)33)21-8-9-23-17-25(13-10-22(23)16-21)35-27(30)5-3-2-4-26-14-15-37-38-26;1-19(26(31)33-18-34-27-29(32)28-13-4-5-14-28)20-8-9-22-17-23(11-10-21(22)16-20)35-25(30)7-3-2-6-24-12-15-36-37-24;1-16(24(29)32-21-10-7-20(8-11-21)26-15-33)17-4-5-19-13-22(9-6-18(19)12-17)31-23(28)14-25(2,3)34-27-30;1-18(25(28)31-13-4-5-14-32-26(29)30)19-8-9-21-17-22(11-10-20(21)16-19)33-24(27)7-3-2-6-23-12-15-34-35-23;1-3-4-5-24(27)29-23-11-8-19-14-18(6-7-20(19)15-23)17(2)25(28)30-22-12-9-21(10-13-22)26-16-31/h4-15,17-19,26H,3,16H2,1-2H3,(H2,32,41);3-15,18,26H,2,16-17H2,1H3;4-17,19H,3H2,1-2H3;4-18H,3H2,1-2H3,(H2,30,35);6-13,16-17,19,26H,2-5,14-15,18H2,1H3;8-11,16-17,19,24H,2-7,12-15,18H2,1H3;4-13,16H,14H2,1-3H3;8-11,16-18,23H,2-7,12-15H2,1H3;6-15,17H,3-5H2,1-2H3/b;;;;;29-27-;;;/t19-,26?;;19-;18-;19-,26+;19-,24+;16-;18-,23+;17-/m0.0000000/s1
InChIKeyTWYPAVOETOCDQT-MRNCOIIUSA-N
MW4647.55 g/mol
LogP57.52
Rot. Bonds91

About [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate

[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 172960844) has the molecular formula C248H238N14O51S13 and a molecular weight of 4647.55 g/mol. Its IUPAC name is [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID172960844
Molecular FormulaC248H238N14O51S13
Molecular Weight4647.55 g/mol
Exact Mass4643.28
IUPAC Name[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCCC(Cc1ccc(C(=O)Oc2ccc3cc(CC(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1)O[N+](=O)[O-].CCC(Cc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(C(N)=S)cc4)ccc3c2)cc1)O[N+](=O)[O-].CCCCC(=O)Oc1ccc2cc([C@H](C)C(=O)Oc3ccc(N=C=S)cc3)ccc2c1.CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(C(N)=S)cc4)ccc3c2)cc1.CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1.C[C@H](C(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)OCO/N=[N+](\[O-])N1CCCC1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)Oc1ccc(N=C=S)cc1)c1ccc2cc(OC(=O)CC(C)(C)SN=O)ccc2c1
InChIInChI=1S/C31H28N2O7S.C30H24N2O7S.C29H23NO4S.C29H25NO4S.C28H29NO7S2.C26H33N3O6S2.C25H22N2O5S2.C25H31NO7S2.C25H23NO4S/c1-3-26(40-33(36)37)16-20-4-6-22(7-5-20)31(35)39-28-15-12-24-17-23(8-9-25(24)18-28)19(2)30(34)38-27-13-10-21(11-14-27)29(32)41;1-2-26(39-32(35)36)16-20-3-6-22(7-4-20)30(34)38-28-12-9-23-15-21(5-8-24(23)18-28)17-29(33)37-27-13-10-25(11-14-27)31-19-40;1-3-20-4-6-21(7-5-20)29(32)34-27-13-10-23-16-22(8-9-24(23)17-27)19(2)28(31)33-26-14-11-25(12-15-26)30-18-35;1-3-19-4-6-21(7-5-19)29(32)34-26-15-12-23-16-22(8-9-24(23)17-26)18(2)28(31)33-25-13-10-20(11-14-25)27(30)35;1-19(28(31)36-24-11-6-20(7-12-24)18-34-29(32)33)21-8-9-23-17-25(13-10-22(23)16-21)35-27(30)5-3-2-4-26-14-15-37-38-26;1-19(26(31)33-18-34-27-29(32)28-13-4-5-14-28)20-8-9-22-17-23(11-10-21(22)16-20)35-25(30)7-3-2-6-24-12-15-36-37-24;1-16(24(29)32-21-10-7-20(8-11-21)26-15-33)17-4-5-19-13-22(9-6-18(19)12-17)31-23(28)14-25(2,3)34-27-30;1-18(25(28)31-13-4-5-14-32-26(29)30)19-8-9-21-17-22(11-10-20(21)16-19)33-24(27)7-3-2-6-23-12-15-34-35-23;1-3-4-5-24(27)29-23-11-8-19-14-18(6-7-20(19)15-23)17(2)25(28)30-22-12-9-21(10-13-22)26-16-31/h4-15,17-19,26H,3,16H2,1-2H3,(H2,32,41);3-15,18,26H,2,16-17H2,1H3;4-17,19H,3H2,1-2H3;4-18H,3H2,1-2H3,(H2,30,35);6-13,16-17,19,26H,2-5,14-15,18H2,1H3;8-11,16-17,19,24H,2-7,12-15,18H2,1H3;4-13,16H,14H2,1-3H3;8-11,16-18,23H,2-7,12-15H2,1H3;6-15,17H,3-5H2,1-2H3/b;;;;;29-27-;;;/t19-,26?;;19-;18-;19-,26+;19-,24+;16-;18-,23+;17-/m0.0000000/s1
InChIKeyTWYPAVOETOCDQT-MRNCOIIUSA-N
XLogP57.52
TPSA864.69 Ų
H-Bond Donors2
H-Bond Acceptors70
Rotatable Bonds91
Heavy Atoms326
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004647.55
LogP ≤ 557.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1070

Analyze [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate with MolForge

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Related Compounds

[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[3-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 172943063
[6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 90323646
[[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium
CID 130421295
[6-[(2S)-1-oxo-1-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]propan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate
CID 90323519
[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate
CID 158096619
[6-[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]naphthalen-2-yl] 4-(4-nonanoyloxyphenyl)benzoate
CID 101361160
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 89122659

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate (CID 172960844) is [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate is CCC(Cc1ccc(C(=O)Oc2ccc3cc(CC(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1)O[N+](=O)[O-].CCC(Cc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(C(N)=S)cc4)ccc3c2)cc1)O[N+](=O)[O-].CCCCC(=O)Oc1ccc2cc([C@H](C)C(=O)Oc3ccc(N=C=S)cc3)ccc2c1.CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(C(N)=S)cc4)ccc3c2)cc1.CCc1ccc(C(=O)Oc2ccc3cc([C@H](C)C(=O)Oc4ccc(N=C=S)cc4)ccc3c2)cc1.C[C@H](C(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)OCO/N=[N+](\[O-])N1CCCC1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.C[C@H](C(=O)Oc1ccc(N=C=S)cc1)c1ccc2cc(OC(=O)CC(C)(C)SN=O)ccc2c1.
What is the InChIKey of [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is TWYPAVOETOCDQT-MRNCOIIUSA-N. The full InChI is InChI=1S/C31H28N2O7S.C30H24N2O7S.C29H23NO4S.C29H25NO4S.C28H29NO7S2.C26H33N3O6S2.C25H22N2O5S2.C25H31NO7S2.C25H23NO4S/c1-3-26(40-33(36)37)16-20-4-6-22(7-5-20)31(35)39-28-15-12-24-17-23(8-9-25(24)18-28)19(2)30(34)38-27-13-10-21(11-14-27)29(32)41;1-2-26(39-32(35)36)16-20-3-6-22(7-4-20)30(34)38-28-12-9-23-15-21(5-8-24(23)18-28)17-29(33)37-27-13-10-25(11-14-27)31-19-40;1-3-20-4-6-21(7-5-20)29(32)34-27-13-10-23-16-22(8-9-24(23)17-27)19(2)28(31)33-26-14-11-25(12-15-26)30-18-35;1-3-19-4-6-21(7-5-19)29(32)34-26-15-12-23-16-22(8-9-24(23)17-26)18(2)28(31)33-25-13-10-20(11-14-25)27(30)35;1-19(28(31)36-24-11-6-20(7-12-24)18-34-29(32)33)21-8-9-23-17-25(13-10-22(23)16-21)35-27(30)5-3-2-4-26-14-15-37-38-26;1-19(26(31)33-18-34-27-29(32)28-13-4-5-14-28)20-8-9-22-17-23(11-10-21(22)16-20)35-25(30)7-3-2-6-24-12-15-36-37-24;1-16(24(29)32-21-10-7-20(8-11-21)26-15-33)17-4-5-19-13-22(9-6-18(19)12-17)31-23(28)14-25(2,3)34-27-30;1-18(25(28)31-13-4-5-14-32-26(29)30)19-8-9-21-17-22(11-10-20(21)16-19)33-24(27)7-3-2-6-23-12-15-34-35-23;1-3-4-5-24(27)29-23-11-8-19-14-18(6-7-20(19)15-23)17(2)25(28)30-22-12-9-21(10-13-22)26-16-31/h4-15,17-19,26H,3,16H2,1-2H3,(H2,32,41);3-15,18,26H,2,16-17H2,1H3;4-17,19H,3H2,1-2H3;4-18H,3H2,1-2H3,(H2,30,35);6-13,16-17,19,26H,2-5,14-15,18H2,1H3;8-11,16-17,19,24H,2-7,12-15,18H2,1H3;4-13,16H,14H2,1-3H3;8-11,16-18,23H,2-7,12-15H2,1H3;6-15,17H,3-5H2,1-2H3/b;;;;;29-27-;;;/t19-,26?;;19-;18-;19-,26+;19-,24+;16-;18-,23+;17-/m0.0000000/s1.
What are the key properties of [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 4647.55 g/mol, XLogP of 57.52, 91 rotatable bonds, 2 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-carbamothioylphenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;(Z)-[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium;[6-[2-(4-isothiocyanatophenoxy)-2-oxoethyl]naphthalen-2-yl] 4-(2-nitrooxybutyl)benzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 4-ethylbenzoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 3-methyl-3-nitrososulfanylbutanoate;[6-[(2S)-1-(4-isothiocyanatophenoxy)-1-oxopropan-2-yl]naphthalen-2-yl] pentanoate;[6-[(2S)-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate;[6-[(2S)-1-[4-(nitrooxymethyl)phenoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 172960844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).