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

C20H22ClN3O3S2 — CID 11940081

IUPAC(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccs4)[C@H]32)cc1Cl
InChIInChI=1S/C20H22ClN3O3S2/c1-10-4-5-11(7-14(10)21)24-17-13(19(27)22-9-12-3-2-6-29-12)8-15(25)18(26)16(17)23-20(24)28/h2-7,13,15-18,25-26H,8-9H2,1H3,(H,22,27)(H,23,28)/t13-,15-,16-,17-,18+/m1/s1
InChIKeyIATPIKJNKLCFCV-FGTAOJJYSA-N
MW452.00 g/mol
LogP2.20
Rot. Bonds4

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

(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 11940081) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID11940081
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESCc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccs4)[C@H]32)cc1Cl
InChIInChI=1S/C20H22ClN3O3S2/c1-10-4-5-11(7-14(10)21)24-17-13(19(27)22-9-12-3-2-6-29-12)8-15(25)18(26)16(17)23-20(24)28/h2-7,13,15-18,25-26H,8-9H2,1H3,(H,22,27)(H,23,28)/t13-,15-,16-,17-,18+/m1/s1
InChIKeyIATPIKJNKLCFCV-FGTAOJJYSA-N
XLogP2.20
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 11940081) is (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is Cc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccs4)[C@H]32)cc1Cl.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is IATPIKJNKLCFCV-FGTAOJJYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-10-4-5-11(7-14(10)21)24-17-13(19(27)22-9-12-3-2-6-29-12)8-15(25)18(26)16(17)23-20(24)28/h2-7,13,15-18,25-26H,8-9H2,1H3,(H,22,27)(H,23,28)/t13-,15-,16-,17-,18+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 452.00 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7R,7aR)-3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11940081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).