N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide

C33H32ClN3O2S — CID 24878324

About N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide

N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 24878324) has the molecular formula C33H32ClN3O2S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 24878324
• Molecular Formula: C33H32ClN3O2S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.19
• IUPAC Name: N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide
• SMILES: CCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4cccs4)cc3)c3ccc(Cl)cc3N(C)C2=O)cc1CC
• InChI: InChI=1S/C33H32ClN3O2S/c1-4-22-9-8-21(17-23(22)5-2)18-29-33(39)37(3)30-19-25(34)12-15-28(30)32(36-29)24-10-13-26(14-11-24)35-31(38)20-27-7-6-16-40-27/h6-17,19,29H,4-5,18,20H2,1-3H3,(H,35,38)
• InChIKey: WXPKIFMGFJIEHI-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide (CID 24878324) is N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide is CCc1ccc(CC2N=C(c3ccc(NC(=O)Cc4cccs4)cc3)c3ccc(Cl)cc3N(C)C2=O)cc1CC.

What is the InChIKey of N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is WXPKIFMGFJIEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O2S/c1-4-22-9-8-21(17-23(22)5-2)18-29-33(39)37(3)30-19-25(34)12-15-28(30)32(36-29)24-10-13-26(14-11-24)35-31(38)20-27-7-6-16-40-27/h6-17,19,29H,4-5,18,20H2,1-3H3,(H,35,38).

What are the key properties of N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide?

N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 570.16 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-chloro-3-[(3,4-diethylphenyl)methyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 24878324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).