3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C21H20N4O3S — CID 74736909

IUPAC3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESN#Cc1cccc(N2C(=S)NC3C(O)C(O)CC(C(=O)Nc4ccccc4)C32)c1
InChIInChI=1S/C21H20N4O3S/c22-11-12-5-4-8-14(9-12)25-18-15(20(28)23-13-6-2-1-3-7-13)10-16(26)19(27)17(18)24-21(25)29/h1-9,15-19,26-27H,10H2,(H,23,28)(H,24,29)
InChIKeyVYRAHISBLCZGDM-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.37
Rot. Bonds3

About 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736909) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736909
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESN#Cc1cccc(N2C(=S)NC3C(O)C(O)CC(C(=O)Nc4ccccc4)C32)c1
InChIInChI=1S/C21H20N4O3S/c22-11-12-5-4-8-14(9-12)25-18-15(20(28)23-13-6-2-1-3-7-13)10-16(26)19(27)17(18)24-21(25)29/h1-9,15-19,26-27H,10H2,(H,23,28)(H,24,29)
InChIKeyVYRAHISBLCZGDM-UHFFFAOYSA-N
XLogP1.37
TPSA108.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(3aR,4R,6R,7R,7aR)-3-(3-cyanophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940061
1-N-(3-cyanophenyl)-2-N-(4-piperidin-1-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143968
(3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780735
(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
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
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
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780766
N-(3-cyanophenyl)-5-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109193469
1-N-(3-cyanophenyl)-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141101

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736909) is 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is N#Cc1cccc(N2C(=S)NC3C(O)C(O)CC(C(=O)Nc4ccccc4)C32)c1.
What is the InChIKey of 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is VYRAHISBLCZGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-11-12-5-4-8-14(9-12)25-18-15(20(28)23-13-6-2-1-3-7-13)10-16(26)19(27)17(18)24-21(25)29/h1-9,15-19,26-27H,10H2,(H,23,28)(H,24,29).
What are the key properties of 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).