2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide

C24H24N4O2S — CID 27476464

IUPAC2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1
InChIInChI=1S/C24H24N4O2S/c1-15-11-16(2)13-19(12-15)28-23(30)20-8-7-17(22(29)26-18-5-3-4-6-18)14-21(20)27-24(28)31-10-9-25/h7-8,11-14,18H,3-6,10H2,1-2H3,(H,26,29)
InChIKeyFJSNDUGYWXMARJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.29
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide

2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 27476464) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID27476464
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1
InChIInChI=1S/C24H24N4O2S/c1-15-11-16(2)13-19(12-15)28-23(30)20-8-7-17(22(29)26-18-5-3-4-6-18)14-21(20)27-24(28)31-10-9-25/h7-8,11-14,18H,3-6,10H2,1-2H3,(H,26,29)
InChIKeyFJSNDUGYWXMARJ-UHFFFAOYSA-N
XLogP4.29
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 46361998
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362039
N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 46668571
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
N-(cyclopentylcarbamoyl)-3-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 24665792
2-(cyanomethylsulfanyl)-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 42584945
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284269
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284459
3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284266

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide (CID 27476464) is 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide is Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is FJSNDUGYWXMARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-15-11-16(2)13-19(12-15)28-23(30)20-8-7-17(22(29)26-18-5-3-4-6-18)14-21(20)27-24(28)31-10-9-25/h7-8,11-14,18H,3-6,10H2,1-2H3,(H,26,29).
What are the key properties of 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 27476464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).