(4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C23H24N2O6S — CID 142286998

About (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

(4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 142286998) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 142286998
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(S)cc3)c3cc(OC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C23H24N2O6S/c1-13-8-18-22(27)25(23(28)31-12-14-4-6-15(32)7-5-14)17-10-20(30-3)19(29-2)9-16(17)21(26)24(18)11-13/h4-7,9-10,18,22,27,32H,1,8,11-12H2,2-3H3/t18-,22?/m0/s1
• InChIKey: GRIIHDGIMOPOMR-HXBUSHRASA-N
• XLogP: 3.24
• TPSA: 88.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 142286998) is (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(S)cc3)c3cc(OC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is GRIIHDGIMOPOMR-HXBUSHRASA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-13-8-18-22(27)25(23(28)31-12-14-4-6-15(32)7-5-14)17-10-20(30-3)19(29-2)9-16(17)21(26)24(18)11-13/h4-7,9-10,18,22,27,32H,1,8,11-12H2,2-3H3/t18-,22?/m0/s1.

What are the key properties of (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

(4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-sulfanylphenyl)methyl (6aS)-6-hydroxy-2,3-dimethoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 142286998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).