tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C152H190Br2F3N17O18S13 — CID 159054142

IUPACtert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc4cc[nH]c4c3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccsc3)sc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(C(C)(C)NC(=O)Nc3sc4c(c3C(=O)OC(C)(C)C)CCCC4)csc2C1.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C(C)C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(C)C)C3)sc2c1CCCC2
InChIInChI=1S/C31H35N3O3S2.C27H32N2O3S3.C26H37N3O3S2.C24H30F3N3O3S2.C23H30BrN3O3S2.C21H26BrN3O3S2/c1-31(2,3)37-29(35)26-21-9-5-7-11-25(21)39-28(26)34-30(36)33-17-22-20-8-4-6-10-24(20)38-27(22)19-13-12-18-14-15-32-23(18)16-19;1-27(2,3)32-25(30)22-18-9-5-7-11-21(18)35-24(22)29-26(31)28-14-19-17-8-4-6-10-20(17)34-23(19)16-12-13-33-15-16;1-7-29-13-12-16-18(15-33-20(16)14-29)26(5,6)28-24(31)27-22-21(23(30)32-25(2,3)4)17-10-8-9-11-19(17)34-22;1-4-33-22(31)19-15-7-5-6-8-17(15)35-21(19)29-23(32)28-11-16-14-9-10-30(13(2)3)12-18(14)34-20(16)24(25,26)27;1-4-30-22(28)19-15-7-5-6-8-17(15)32-21(19)26-23(29)25-11-16-14-9-10-27(13(2)3)12-18(14)31-20(16)24;1-3-28-20(26)17-13-6-4-5-7-15(13)30-19(17)24-21(27)23-10-14-12-8-9-25(2)11-16(12)29-18(14)22/h12-16,32H,4-11,17H2,1-3H3,(H2,33,34,36);12-13,15H,4-11,14H2,1-3H3,(H2,28,29,31);15H,7-14H2,1-6H3,(H2,27,28,31);13H,4-12H2,1-3H3,(H2,28,29,32);13H,4-12H2,1-3H3,(H2,25,26,29);3-11H2,1-2H3,(H2,23,24,27)
InChIKeyJXQKEYPBRBAOPD-UHFFFAOYSA-N
MW3176.97 g/mol
LogP38.27
Rot. Bonds32

About tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 159054142) has the molecular formula C152H190Br2F3N17O18S13 and a molecular weight of 3176.97 g/mol. Its IUPAC name is tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID159054142
Molecular FormulaC152H190Br2F3N17O18S13
Molecular Weight3176.97 g/mol
Exact Mass3171.92
IUPAC Nametert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc4cc[nH]c4c3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccsc3)sc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(C(C)(C)NC(=O)Nc3sc4c(c3C(=O)OC(C)(C)C)CCCC4)csc2C1.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C(C)C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(C)C)C3)sc2c1CCCC2
InChIInChI=1S/C31H35N3O3S2.C27H32N2O3S3.C26H37N3O3S2.C24H30F3N3O3S2.C23H30BrN3O3S2.C21H26BrN3O3S2/c1-31(2,3)37-29(35)26-21-9-5-7-11-25(21)39-28(26)34-30(36)33-17-22-20-8-4-6-10-24(20)38-27(22)19-13-12-18-14-15-32-23(18)16-19;1-27(2,3)32-25(30)22-18-9-5-7-11-21(18)35-24(22)29-26(31)28-14-19-17-8-4-6-10-20(17)34-23(19)16-12-13-33-15-16;1-7-29-13-12-16-18(15-33-20(16)14-29)26(5,6)28-24(31)27-22-21(23(30)32-25(2,3)4)17-10-8-9-11-19(17)34-22;1-4-33-22(31)19-15-7-5-6-8-17(15)35-21(19)29-23(32)28-11-16-14-9-10-30(13(2)3)12-18(14)34-20(16)24(25,26)27;1-4-30-22(28)19-15-7-5-6-8-17(15)32-21(19)26-23(29)25-11-16-14-9-10-27(13(2)3)12-18(14)31-20(16)24;1-3-28-20(26)17-13-6-4-5-7-15(13)30-19(17)24-21(27)23-10-14-12-8-9-25(2)11-16(12)29-18(14)22/h12-16,32H,4-11,17H2,1-3H3,(H2,33,34,36);12-13,15H,4-11,14H2,1-3H3,(H2,28,29,31);15H,7-14H2,1-6H3,(H2,27,28,31);13H,4-12H2,1-3H3,(H2,28,29,32);13H,4-12H2,1-3H3,(H2,25,26,29);3-11H2,1-2H3,(H2,23,24,27)
InChIKeyJXQKEYPBRBAOPD-UHFFFAOYSA-N
XLogP38.27
TPSA433.33 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms205
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003176.97
LogP ≤ 538.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 159054142) is tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccc4cc[nH]c4c3)sc3c2CCCC3)sc2c1CCCC2.CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccsc3)sc3c2CCCC3)sc2c1CCCC2.CCN1CCc2c(C(C)(C)NC(=O)Nc3sc4c(c3C(=O)OC(C)(C)C)CCCC4)csc2C1.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C(C)C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCN(C(C)C)C3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JXQKEYPBRBAOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S2.C27H32N2O3S3.C26H37N3O3S2.C24H30F3N3O3S2.C23H30BrN3O3S2.C21H26BrN3O3S2/c1-31(2,3)37-29(35)26-21-9-5-7-11-25(21)39-28(26)34-30(36)33-17-22-20-8-4-6-10-24(20)38-27(22)19-13-12-18-14-15-32-23(18)16-19;1-27(2,3)32-25(30)22-18-9-5-7-11-21(18)35-24(22)29-26(31)28-14-19-17-8-4-6-10-20(17)34-23(19)16-12-13-33-15-16;1-7-29-13-12-16-18(15-33-20(16)14-29)26(5,6)28-24(31)27-22-21(23(30)32-25(2,3)4)17-10-8-9-11-19(17)34-22;1-4-33-22(31)19-15-7-5-6-8-17(15)35-21(19)29-23(32)28-11-16-14-9-10-30(13(2)3)12-18(14)34-20(16)24(25,26)27;1-4-30-22(28)19-15-7-5-6-8-17(15)32-21(19)26-23(29)25-11-16-14-9-10-27(13(2)3)12-18(14)31-20(16)24;1-3-28-20(26)17-13-6-4-5-7-15(13)30-19(17)24-21(27)23-10-14-12-8-9-25(2)11-16(12)29-18(14)22/h12-16,32H,4-11,17H2,1-3H3,(H2,33,34,36);12-13,15H,4-11,14H2,1-3H3,(H2,28,29,31);15H,7-14H2,1-6H3,(H2,27,28,31);13H,4-12H2,1-3H3,(H2,28,29,32);13H,4-12H2,1-3H3,(H2,25,26,29);3-11H2,1-2H3,(H2,23,24,27).
What are the key properties of tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 3176.97 g/mol, XLogP of 38.27, 32 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[[2-(1H-indol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[(2-bromo-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-[[6-propan-2-yl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 159054142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).