2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide

C29H28ClN3O2S — CID 46361998

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCc3ccccc3Cl)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1
InChIInChI=1S/C29H28ClN3O2S/c1-18-13-19(2)15-23(14-18)33-28(35)24-12-11-20(27(34)31-22-8-4-5-9-22)16-26(24)32-29(33)36-17-21-7-3-6-10-25(21)30/h3,6-7,10-16,22H,4-5,8-9,17H2,1-2H3,(H,31,34)
InChIKeyUHZOXFLSFQIPEM-UHFFFAOYSA-N
MW518.08 g/mol
LogP6.62
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46361998) has the molecular formula C29H28ClN3O2S and a molecular weight of 518.08 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46361998
Molecular FormulaC29H28ClN3O2S
Molecular Weight518.08 g/mol
Exact Mass517.16
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCc3ccccc3Cl)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1
InChIInChI=1S/C29H28ClN3O2S/c1-18-13-19(2)15-23(14-18)33-28(35)24-12-11-20(27(34)31-22-8-4-5-9-22)16-26(24)32-29(33)36-17-21-7-3-6-10-25(21)30/h3,6-7,10-16,22H,4-5,8-9,17H2,1-2H3,(H,31,34)
InChIKeyUHZOXFLSFQIPEM-UHFFFAOYSA-N
XLogP6.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide 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

2-[(2-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362014
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 27476464
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362112
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362022
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362382
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 46668571
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284459

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide (CID 46361998) is 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide is Cc1cc(C)cc(-n2c(SCc3ccccc3Cl)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is UHZOXFLSFQIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2S/c1-18-13-19(2)15-23(14-18)33-28(35)24-12-11-20(27(34)31-22-8-4-5-9-22)16-26(24)32-29(33)36-17-21-7-3-6-10-25(21)30/h3,6-7,10-16,22H,4-5,8-9,17H2,1-2H3,(H,31,34).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 518.08 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46361998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).