(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

C19H22N4O3S — CID 11940061

IUPAC(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
SMILESC=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C#N)c3)[C@@H]21
InChIInChI=1S/C19H22N4O3S/c1-3-7-22(2)18(26)13-9-14(24)17(25)15-16(13)23(19(27)21-15)12-6-4-5-11(8-12)10-20/h3-6,8,13-17,24-25H,1,7,9H2,2H3,(H,21,27)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyUVESXFJWDAVMOD-HHARLNAUSA-N
MW386.48 g/mol
LogP0.38
Rot. Bonds4

About (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

(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 (PubChem CID 11940061) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11940061
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(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
SMILESC=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C#N)c3)[C@@H]21
InChIInChI=1S/C19H22N4O3S/c1-3-7-22(2)18(26)13-9-14(24)17(25)15-16(13)23(19(27)21-15)12-6-4-5-11(8-12)10-20/h3-6,8,13-17,24-25H,1,7,9H2,2H3,(H,21,27)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyUVESXFJWDAVMOD-HHARLNAUSA-N
XLogP0.38
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C#N)c3)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is UVESXFJWDAVMOD-HHARLNAUSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-7-22(2)18(26)13-9-14(24)17(25)15-16(13)23(19(27)21-15)12-6-4-5-11(8-12)10-20/h3-6,8,13-17,24-25H,1,7,9H2,2H3,(H,21,27)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.48 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11940061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).