(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C23H27N3O4S2 — CID 162804792

IUPAC(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(SC)cc3)[C@@H]21
InChIInChI=1S/C23H27N3O4S2/c1-30-18-6-4-3-5-13(18)12-24-22(29)16-11-17(27)21(28)19-20(16)26(23(31)25-19)14-7-9-15(32-2)10-8-14/h3-10,16-17,19-21,27-28H,11-12H2,1-2H3,(H,24,29)(H,25,31)/t16-,17+,19-,20+,21-/m0/s1
InChIKeyRNBJEHCWQCRGTP-NXIXHYNASA-N
MW473.62 g/mol
LogP1.91
Rot. Bonds6

About (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 162804792) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID162804792
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(SC)cc3)[C@@H]21
InChIInChI=1S/C23H27N3O4S2/c1-30-18-6-4-3-5-13(18)12-24-22(29)16-11-17(27)21(28)19-20(16)26(23(31)25-19)14-7-9-15(32-2)10-8-14/h3-10,16-17,19-21,27-28H,11-12H2,1-2H3,(H,24,29)(H,25,31)/t16-,17+,19-,20+,21-/m0/s1
InChIKeyRNBJEHCWQCRGTP-NXIXHYNASA-N
XLogP1.91
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736811
3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736814
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780850
(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163118336
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110373885
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420
N-[(2-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285534
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfanylphenyl)acetamide
CID 110771215
(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(2-methoxyethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780690
N-benzyl-6,7-dihydroxy-3-(4-methoxyphenyl)-N-methyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736857
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 162804792) is (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccccc1CNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(SC)cc3)[C@@H]21.
What is the InChIKey of (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is RNBJEHCWQCRGTP-NXIXHYNASA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-30-18-6-4-3-5-13(18)12-24-22(29)16-11-17(27)21(28)19-20(16)26(23(31)25-19)14-7-9-15(32-2)10-8-14/h3-10,16-17,19-21,27-28H,11-12H2,1-2H3,(H,24,29)(H,25,31)/t16-,17+,19-,20+,21-/m0/s1.
What are the key properties of (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 162804792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).