(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide

C25H28N4O4S — CID 40721822

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(N)=O)[C@H]32)cc1
InChIInChI=1S/C25H28N4O4S/c1-27-12-14(17-5-3-4-6-19(17)27)13-28-22-21(18(24(26)32)11-20(30)23(22)31)29(25(28)34)15-7-9-16(33-2)10-8-15/h3-10,12,18,20-23,30-31H,11,13H2,1-2H3,(H2,26,32)/t18-,20-,21-,22-,23+/m1/s1
InChIKeyZXXASSMXLWAGJP-KNQBKSORSA-N
MW480.59 g/mol
LogP1.76
Rot. Bonds5

About (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (PubChem CID 40721822) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
PubChem CID40721822
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(N)=O)[C@H]32)cc1
InChIInChI=1S/C25H28N4O4S/c1-27-12-14(17-5-3-4-6-19(17)27)13-28-22-21(18(24(26)32)11-20(30)23(22)31)29(25(28)34)15-7-9-16(33-2)10-8-15/h3-10,12,18,20-23,30-31H,11,13H2,1-2H3,(H2,26,32)/t18-,20-,21-,22-,23+/m1/s1
InChIKeyZXXASSMXLWAGJP-KNQBKSORSA-N
XLogP1.76
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide with MolForge

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Related Compounds

(1R,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939775
(1S,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175269
(1R,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721823
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780733
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780803
(3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780811
(3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780816
11-Hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 73147199
6,7-Dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 74714171
11-Hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714172
6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736816
6,7-dihydroxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736879

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (CID 40721822) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is COc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(N)=O)[C@H]32)cc1.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The InChIKey is ZXXASSMXLWAGJP-KNQBKSORSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-27-12-14(17-5-3-4-6-19(17)27)13-28-22-21(18(24(26)32)11-20(30)23(22)31)29(25(28)34)15-7-9-16(33-2)10-8-15/h3-10,12,18,20-23,30-31H,11,13H2,1-2H3,(H2,26,32)/t18-,20-,21-,22-,23+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 40721822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).