ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate

C25H26Cl2N4O3S — CID 59713733

About ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 59713733) has the molecular formula C25H26Cl2N4O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
• PubChem CID: 59713733
• Molecular Formula: C25H26Cl2N4O3S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.11
• IUPAC Name: ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1
• InChI: InChI=1S/C25H26Cl2N4O3S/c1-3-34-24(33)15-10-12-31(13-11-15)25(35)29-22-23(32)30(2)20-9-8-16(26)14-18(20)21(28-22)17-6-4-5-7-19(17)27/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,29,35)
• InChIKey: JOHUOCBVLFARMR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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 ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate (CID 59713733) is ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1.

What is the InChIKey of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?

The InChIKey is JOHUOCBVLFARMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S/c1-3-34-24(33)15-10-12-31(13-11-15)25(35)29-22-23(32)30(2)20-9-8-16(26)14-18(20)21(28-22)17-6-4-5-7-19(17)27/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,29,35).

What are the key properties of ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate?

ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 533.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 59713733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).