methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate

C24H17Cl3N2O3S — CID 70693374

About methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate

methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate (PubChem CID 70693374) has the molecular formula C24H17Cl3N2O3S and a molecular weight of 519.84 g/mol. Its IUPAC name is methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

• Compound Name: methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate
• PubChem CID: 70693374
• Molecular Formula: C24H17Cl3N2O3S
• Molecular Weight: 519.84 g/mol
• Exact Mass: 518.00
• IUPAC Name: methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate
• SMILES: COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)ccc2NC(=S)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H17Cl3N2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-11-10-17(27)12-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33)
• InChIKey: ROCKDFSXPIQWDD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.84
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate?

The IUPAC name of methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate (CID 70693374) is methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate.

What is the SMILES notation for methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate?

The canonical SMILES for methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)ccc2NC(=S)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate?

The InChIKey is ROCKDFSXPIQWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N2O3S/c1-32-24(31)21(14-4-8-16(26)9-5-14)29-20(13-2-6-15(25)7-3-13)22(33)28-19-11-10-17(27)12-18(19)23(29)30/h2-12,20-21H,1H3,(H,28,33).

What are the key properties of methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate?

methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 519.84 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 70693374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).