1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione

C172H163N13O29S9 — CID 167588789

IUPAC1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione
SMILESCCCn1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(C)cccc12.COc1cc(C(=O)CCC(=O)c2cnc(-c3csc4c(C)cccc34)[nH]2)ccc1OCCO.COc1ccc(C(=O)CCC(=O)N2CCC(c3csc4c(C)cccc34)=N2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cn(C)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cnc(-c3csc4c(C)cccc34)[nH]2)cc1OC.COc1ccc(C(=O)CCC(=O)c2csc(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2nc(-c3csc4c(C)cccc34)cs2)cc1OC
InChIInChI=1S/C26H27N3O4S.C25H24N2O5S.C25H24N2O4S.C24H22N2O4S.C24H24N2O4S.2C24H21NO4S2/c1-5-13-29-26(19-15-34-24-16(2)7-6-8-18(19)24)27-25(28-29)21(31)11-10-20(30)17-9-12-22(32-3)23(14-17)33-4;1-15-4-3-5-17-18(14-33-24(15)17)25-26-13-19(27-25)21(30)8-7-20(29)16-6-9-22(32-11-10-28)23(12-16)31-2;1-15-6-5-7-17-18(14-32-24(15)17)25-26-19(13-27(25)2)21(29)10-9-20(28)16-8-11-22(30-3)23(12-16)31-4;1-14-5-4-6-16-17(13-31-23(14)16)24-25-12-18(26-24)20(28)9-8-19(27)15-7-10-21(29-2)22(11-15)30-3;1-15-5-4-6-17-18(14-31-24(15)17)19-11-12-26(25-19)23(28)10-8-20(27)16-7-9-21(29-2)22(13-16)30-3;1-14-5-4-6-16-17(12-30-23(14)16)24-25-18(13-31-24)20(27)9-8-19(26)15-7-10-21(28-2)22(11-15)29-3;1-14-5-4-6-16-17(12-30-23(14)16)18-13-31-24(25-18)20(27)9-8-19(26)15-7-10-21(28-2)22(11-15)29-3/h6-9,12,14-15H,5,10-11,13H2,1-4H3;3-6,9,12-14,28H,7-8,10-11H2,1-2H3,(H,26,27);5-8,11-14H,9-10H2,1-4H3;4-7,10-13H,8-9H2,1-3H3,(H,25,26);4-7,9,13-14H,8,10-12H2,1-3H3;2*4-7,10-13H,8-9H2,1-3H3
InChIKeyIDPLZEQGLKOKLN-UHFFFAOYSA-N
MW3164.86 g/mol
LogP38.72
Rot. Bonds59

About 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione (PubChem CID 167588789) has the molecular formula C172H163N13O29S9 and a molecular weight of 3164.86 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione
PubChem CID167588789
Molecular FormulaC172H163N13O29S9
Molecular Weight3164.86 g/mol
Exact Mass3161.92
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione
SMILESCCCn1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(C)cccc12.COc1cc(C(=O)CCC(=O)c2cnc(-c3csc4c(C)cccc34)[nH]2)ccc1OCCO.COc1ccc(C(=O)CCC(=O)N2CCC(c3csc4c(C)cccc34)=N2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cn(C)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cnc(-c3csc4c(C)cccc34)[nH]2)cc1OC.COc1ccc(C(=O)CCC(=O)c2csc(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2nc(-c3csc4c(C)cccc34)cs2)cc1OC
InChIInChI=1S/C26H27N3O4S.C25H24N2O5S.C25H24N2O4S.C24H22N2O4S.C24H24N2O4S.2C24H21NO4S2/c1-5-13-29-26(19-15-34-24-16(2)7-6-8-18(19)24)27-25(28-29)21(31)11-10-20(30)17-9-12-22(32-3)23(14-17)33-4;1-15-4-3-5-17-18(14-33-24(15)17)25-26-13-19(27-25)21(30)8-7-20(29)16-6-9-22(32-11-10-28)23(12-16)31-2;1-15-6-5-7-17-18(14-32-24(15)17)25-26-19(13-27(25)2)21(29)10-9-20(28)16-8-11-22(30-3)23(12-16)31-4;1-14-5-4-6-16-17(13-31-23(14)16)24-25-12-18(26-24)20(28)9-8-19(27)15-7-10-21(29-2)22(11-15)30-3;1-15-5-4-6-17-18(14-31-24(15)17)19-11-12-26(25-19)23(28)10-8-20(27)16-7-9-21(29-2)22(13-16)30-3;1-14-5-4-6-16-17(12-30-23(14)16)24-25-18(13-31-24)20(27)9-8-19(26)15-7-10-21(28-2)22(11-15)29-3;1-14-5-4-6-16-17(12-30-23(14)16)18-13-31-24(25-18)20(27)9-8-19(26)15-7-10-21(28-2)22(11-15)29-3/h6-9,12,14-15H,5,10-11,13H2,1-4H3;3-6,9,12-14,28H,7-8,10-11H2,1-2H3,(H,26,27);5-8,11-14H,9-10H2,1-4H3;4-7,10-13H,8-9H2,1-3H3,(H,25,26);4-7,9,13-14H,8,10-12H2,1-3H3;2*4-7,10-13H,8-9H2,1-3H3
InChIKeyIDPLZEQGLKOKLN-UHFFFAOYSA-N
XLogP38.72
TPSA535.70 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds59
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003164.86
LogP ≤ 538.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Analyze 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione
CID 167590931
1-(3,4-dimethoxyphenyl)-4-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
CID 131973643
4-(2-hydroxyethoxy)-3-methoxy-N-[2-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]benzamide
CID 159156353
4-(2-hydroxyethoxy)-N-[4-hydroxy-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxobutan-2-yl]-3-methoxybenzamide
CID 157082878
4-(2-hydroxyethoxy)-3-methoxy-N-[(2R)-1-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-1-oxopropan-2-yl]benzamide
CID 161012811
N-[2-[5-ethoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 157256044
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149121262
4-(2-hydroxyethoxy)-N-[2-[3-hydroxy-4-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
CID 159547078
(4R)-4-[6-(2,7-dimethyl-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 158446167
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55635136
3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide
CID 158639552
4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[7-(7-methyl-1H-indol-3-yl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]butan-1-one
CID 167555451

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione (CID 167588789) is 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione is CCCn1nc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(C)cccc12.COc1cc(C(=O)CCC(=O)c2cnc(-c3csc4c(C)cccc34)[nH]2)ccc1OCCO.COc1ccc(C(=O)CCC(=O)N2CCC(c3csc4c(C)cccc34)=N2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cn(C)c(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cnc(-c3csc4c(C)cccc34)[nH]2)cc1OC.COc1ccc(C(=O)CCC(=O)c2csc(-c3csc4c(C)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2nc(-c3csc4c(C)cccc34)cs2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
The InChIKey is IDPLZEQGLKOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S.C25H24N2O5S.C25H24N2O4S.C24H22N2O4S.C24H24N2O4S.2C24H21NO4S2/c1-5-13-29-26(19-15-34-24-16(2)7-6-8-18(19)24)27-25(28-29)21(31)11-10-20(30)17-9-12-22(32-3)23(14-17)33-4;1-15-4-3-5-17-18(14-33-24(15)17)25-26-13-19(27-25)21(30)8-7-20(29)16-6-9-22(32-11-10-28)23(12-16)31-2;1-15-6-5-7-17-18(14-32-24(15)17)25-26-19(13-27(25)2)21(29)10-9-20(28)16-8-11-22(30-3)23(12-16)31-4;1-14-5-4-6-16-17(13-31-23(14)16)24-25-12-18(26-24)20(28)9-8-19(27)15-7-10-21(29-2)22(11-15)30-3;1-15-5-4-6-17-18(14-31-24(15)17)19-11-12-26(25-19)23(28)10-8-20(27)16-7-9-21(29-2)22(13-16)30-3;1-14-5-4-6-16-17(12-30-23(14)16)24-25-18(13-31-24)20(27)9-8-19(26)15-7-10-21(28-2)22(11-15)29-3;1-14-5-4-6-16-17(12-30-23(14)16)18-13-31-24(25-18)20(27)9-8-19(26)15-7-10-21(28-2)22(11-15)29-3/h6-9,12,14-15H,5,10-11,13H2,1-4H3;3-6,9,12-14,28H,7-8,10-11H2,1-2H3,(H,26,27);5-8,11-14H,9-10H2,1-4H3;4-7,10-13H,8-9H2,1-3H3,(H,25,26);4-7,9,13-14H,8,10-12H2,1-3H3;2*4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione has a molecular weight of 3164.86 g/mol, XLogP of 38.72, 59 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-3,4-dihydropyrazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-(7-methyl-1-benzothiophen-3-yl)-1-propyl-1,2,4-triazol-3-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[2-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-4-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-(7-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione;1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[2-(7-methyl-1-benzothiophen-3-yl)-1H-imidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 167588789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).