2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide

C30H28ClN3O3S — CID 46284504

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1
InChIInChI=1S/C30H28ClN3O3S/c1-19-6-8-20(9-7-19)17-34-29(37)25-15-12-22(28(36)32-24-4-2-3-5-24)16-26(25)33-30(34)38-18-27(35)21-10-13-23(31)14-11-21/h6-16,24H,2-5,17-18H2,1H3,(H,32,36)
InChIKeyVHLURJOTTHUSBL-UHFFFAOYSA-N
MW546.09 g/mol
LogP6.05
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 46284504) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
PubChem CID46284504
Molecular FormulaC30H28ClN3O3S
Molecular Weight546.09 g/mol
Exact Mass545.15
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1
InChIInChI=1S/C30H28ClN3O3S/c1-19-6-8-20(9-7-19)17-34-29(37)25-15-12-22(28(36)32-24-4-2-3-5-24)16-26(25)33-30(34)38-18-27(35)21-10-13-23(31)14-11-21/h6-16,24H,2-5,17-18H2,1H3,(H,32,36)
InChIKeyVHLURJOTTHUSBL-UHFFFAOYSA-N
XLogP6.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
CID 46284165
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
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
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284459
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide (CID 46284504) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide is Cc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is VHLURJOTTHUSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c1-19-6-8-20(9-7-19)17-34-29(37)25-15-12-22(28(36)32-24-4-2-3-5-24)16-26(25)33-30(34)38-18-27(35)21-10-13-23(31)14-11-21/h6-16,24H,2-5,17-18H2,1H3,(H,32,36).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 546.09 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).