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

C22H24ClN3O4S — CID 73147203

IUPAC3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(CN2C(=S)N(c3ccc(Cl)cc3)C3C(C(N)=O)CC(O)C(O)C32)cc1
InChIInChI=1S/C22H24ClN3O4S/c1-30-15-8-2-12(3-9-15)11-25-19-18(16(21(24)29)10-17(27)20(19)28)26(22(25)31)14-6-4-13(23)5-7-14/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)
InChIKeyDMBQLTWHHSOUPR-UHFFFAOYSA-N
MW461.97 g/mol
LogP1.92
Rot. Bonds5

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

3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (PubChem CID 73147203) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
PubChem CID73147203
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
SMILESCOc1ccc(CN2C(=S)N(c3ccc(Cl)cc3)C3C(C(N)=O)CC(O)C(O)C32)cc1
InChIInChI=1S/C22H24ClN3O4S/c1-30-15-8-2-12(3-9-15)11-25-19-18(16(21(24)29)10-17(27)20(19)28)26(22(25)31)14-6-4-13(23)5-7-14/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)
InChIKeyDMBQLTWHHSOUPR-UHFFFAOYSA-N
XLogP1.92
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 163168616
(3aR,4R,6R,7R,7aS)-3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 162852992
(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162807863
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163126505
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941239
(3aS,4R,5R,7R,7aR)-2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941287
2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147953
(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,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 162802624
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422460

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide (CID 73147203) is 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is COc1ccc(CN2C(=S)N(c3ccc(Cl)cc3)C3C(C(N)=O)CC(O)C(O)C32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
The InChIKey is DMBQLTWHHSOUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-30-15-8-2-12(3-9-15)11-25-19-18(16(21(24)29)10-17(27)20(19)28)26(22(25)31)14-6-4-13(23)5-7-14/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29).
What are the key properties of 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide?
3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 73147203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).