methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate

C31H24Cl3N3O3S — CID 56837411

About methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate

methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 56837411) has the molecular formula C31H24Cl3N3O3S and a molecular weight of 624.98 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
• PubChem CID: 56837411
• Molecular Formula: C31H24Cl3N3O3S
• Molecular Weight: 624.98 g/mol
• Exact Mass: 623.06
• IUPAC Name: methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
• SMILES: COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(NCc3ccc(Cl)cc3)cc2NC(=S)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H24Cl3N3O3S/c1-40-31(39)28(20-6-12-23(34)13-7-20)37-27(19-4-10-22(33)11-5-19)29(41)36-26-16-24(14-15-25(26)30(37)38)35-17-18-2-8-21(32)9-3-18/h2-16,27-28,35H,17H2,1H3,(H,36,41)
• InChIKey: IBFVWOQHRRDNNC-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.98
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

The IUPAC name of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 56837411) is methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.

What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(NCc3ccc(Cl)cc3)cc2NC(=S)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

The InChIKey is IBFVWOQHRRDNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl3N3O3S/c1-40-31(39)28(20-6-12-23(34)13-7-20)37-27(19-4-10-22(33)11-5-19)29(41)36-26-16-24(14-15-25(26)30(37)38)35-17-18-2-8-21(32)9-3-18/h2-16,27-28,35H,17H2,1H3,(H,36,41).

What are the key properties of methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?

methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 624.98 g/mol, XLogP of 8.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 56837411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).