3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C21H23ClN4O3S — CID 74736886

IUPAC3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)NC3C(O)C(O)CC(C(=O)NCc4cccnc4)C32)cc1Cl
InChIInChI=1S/C21H23ClN4O3S/c1-11-4-5-13(7-15(11)22)26-18-14(8-16(27)19(28)17(18)25-21(26)30)20(29)24-10-12-3-2-6-23-9-12/h2-7,9,14,16-19,27-28H,8,10H2,1H3,(H,24,29)(H,25,30)
InChIKeyWWQWHFAZUPJTQS-UHFFFAOYSA-N
MW446.96 g/mol
LogP1.53
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736886) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736886
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)NC3C(O)C(O)CC(C(=O)NCc4cccnc4)C32)cc1Cl
InChIInChI=1S/C21H23ClN4O3S/c1-11-4-5-13(7-15(11)22)26-18-14(8-16(27)19(28)17(18)25-21(26)30)20(29)24-10-12-3-2-6-23-9-12/h2-7,9,14,16-19,27-28H,8,10H2,1H3,(H,24,29)(H,25,30)
InChIKeyWWQWHFAZUPJTQS-UHFFFAOYSA-N
XLogP1.53
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

3-(3-cyanophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736889
(3aS,4R,6R,7R,7aR)-3-(3-cyanophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163152028
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736848
(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
4-N-(3-chloro-4-methylphenyl)-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148824
(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
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
2-N-[2-(dimethylamino)ethyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133655
1-(2-chloro-4-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453933
1-N-(3-chloro-2-methylphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137094
(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881432
(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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736886) is 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is Cc1ccc(N2C(=S)NC3C(O)C(O)CC(C(=O)NCc4cccnc4)C32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is WWQWHFAZUPJTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-11-4-5-13(7-15(11)22)26-18-14(8-16(27)19(28)17(18)25-21(26)30)20(29)24-10-12-3-2-6-23-9-12/h2-7,9,14,16-19,27-28H,8,10H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).