4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H23ClN2O3S — CID 43949921

IUPAC4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c2cccs2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-2-3-12-30-18-9-6-16(7-10-18)24(29)27-15-22(28)26-20-11-8-17(25)14-19(20)23(27)21-5-4-13-31-21/h4-11,13-14,23H,2-3,12,15H2,1H3,(H,26,28)
InChIKeyCWQXCWDXPSCVJW-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.76
Rot. Bonds6

About 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 43949921) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID43949921
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c2cccs2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-2-3-12-30-18-9-6-16(7-10-18)24(29)27-15-22(28)26-20-11-8-17(25)14-19(20)23(27)21-5-4-13-31-21/h4-11,13-14,23H,2-3,12,15H2,1H3,(H,26,28)
InChIKeyCWQXCWDXPSCVJW-UHFFFAOYSA-N
XLogP5.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23823234
7-chloro-4-(2-ethylbutanoyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23877732
7-chloro-4-(2-phenoxyacetyl)-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23875495
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159947
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23851456
4-(3,5-dimethoxybenzoyl)-7-fluoro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23996789
8-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994682
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
8-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 20994660
7-fluoro-4-propanoyl-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23988546
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 43949921) is 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c2cccs2)cc1.
What is the InChIKey of 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CWQXCWDXPSCVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-2-3-12-30-18-9-6-16(7-10-18)24(29)27-15-22(28)26-20-11-8-17(25)14-19(20)23(27)21-5-4-13-31-21/h4-11,13-14,23H,2-3,12,15H2,1H3,(H,26,28).
What are the key properties of 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 454.98 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxybenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 43949921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).