4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide

C26H22Cl3N3O3S — CID 46868603

About 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide

4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide (PubChem CID 46868603) has the molecular formula C26H22Cl3N3O3S and a molecular weight of 562.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide
• PubChem CID: 46868603
• Molecular Formula: C26H22Cl3N3O3S
• Molecular Weight: 562.91 g/mol
• Exact Mass: 561.04
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)c(Cl)c1)C1C(=O)Nc2sc3c(c2C(=O)N1Cc1ccc(Cl)cc1)CCCC3
• InChI: InChI=1S/C26H22Cl3N3O3S/c27-16-8-5-14(6-9-16)13-32-22(23(33)30-12-15-7-10-18(28)19(29)11-15)24(34)31-25-21(26(32)35)17-3-1-2-4-20(17)36-25/h5-11,22H,1-4,12-13H2,(H,30,33)(H,31,34)
• InChIKey: SLQWAFGWPMEMTC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.91
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide (CID 46868603) is 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)C1C(=O)Nc2sc3c(c2C(=O)N1Cc1ccc(Cl)cc1)CCCC3.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide?

The InChIKey is SLQWAFGWPMEMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O3S/c27-16-8-5-14(6-9-16)13-32-22(23(33)30-12-15-7-10-18(28)19(29)11-15)24(34)31-25-21(26(32)35)17-3-1-2-4-20(17)36-25/h5-11,22H,1-4,12-13H2,(H,30,33)(H,31,34).

What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide?

4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide has a molecular weight of 562.91 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 46868603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).