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

C27H26ClN3O2S — CID 46361951

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C27H26ClN3O2S/c1-4-11-29-25(32)20-7-10-23-24(15-20)30-27(34-16-19-5-8-21(28)9-6-19)31(26(23)33)22-13-17(2)12-18(3)14-22/h5-10,12-15H,4,11,16H2,1-3H3,(H,29,32)
InChIKeyQQEINIRRQKKQMX-UHFFFAOYSA-N
MW492.04 g/mol
LogP6.09
Rot. Bonds7

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

2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide (PubChem CID 46361951) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
PubChem CID46361951
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C27H26ClN3O2S/c1-4-11-29-25(32)20-7-10-23-24(15-20)30-27(34-16-19-5-8-21(28)9-6-19)31(26(23)33)22-13-17(2)12-18(3)14-22/h5-10,12-15H,4,11,16H2,1-3H3,(H,29,32)
InChIKeyQQEINIRRQKKQMX-UHFFFAOYSA-N
XLogP6.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
2-[(2-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362014
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362022
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide (CID 46361951) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
The InChIKey is QQEINIRRQKKQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-4-11-29-25(32)20-7-10-23-24(15-20)30-27(34-16-19-5-8-21(28)9-6-19)31(26(23)33)22-13-17(2)12-18(3)14-22/h5-10,12-15H,4,11,16H2,1-3H3,(H,29,32).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide has a molecular weight of 492.04 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide is sourced from PubChem (CID 46361951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).