4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide

C29H27ClN4O3S — CID 46351211

IUPAC4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O3S/c30-21-13-15-23(16-14-21)31-26(35)18-38-29-33-25-8-4-3-7-24(25)28(37)34(29)17-19-9-11-20(12-10-19)27(36)32-22-5-1-2-6-22/h3-4,7-16,22H,1-2,5-6,17-18H2,(H,31,35)(H,32,36)
InChIKeyCUASMRAMKZYWPB-UHFFFAOYSA-N
MW547.08 g/mol
LogP5.50
Rot. Bonds8

About 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide

4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide (PubChem CID 46351211) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
PubChem CID46351211
Molecular FormulaC29H27ClN4O3S
Molecular Weight547.08 g/mol
Exact Mass546.15
IUPAC Name4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H27ClN4O3S/c30-21-13-15-23(16-14-21)31-26(35)18-38-29-33-25-8-4-3-7-24(25)28(37)34(29)17-19-9-11-20(12-10-19)27(36)32-22-5-1-2-6-22/h3-4,7-16,22H,1-2,5-6,17-18H2,(H,31,35)(H,32,36)
InChIKeyCUASMRAMKZYWPB-UHFFFAOYSA-N
XLogP5.50
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide 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

N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 162647507
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide?
The IUPAC name of 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide (CID 46351211) is 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide.
What is the SMILES notation for 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide?
The canonical SMILES for 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide?
The InChIKey is CUASMRAMKZYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c30-21-13-15-23(16-14-21)31-26(35)18-38-29-33-25-8-4-3-7-24(25)28(37)34(29)17-19-9-11-20(12-10-19)27(36)32-22-5-1-2-6-22/h3-4,7-16,22H,1-2,5-6,17-18H2,(H,31,35)(H,32,36).
What are the key properties of 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide?
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide has a molecular weight of 547.08 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide is sourced from PubChem (CID 46351211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).