N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide

C30H28FN3O3S — CID 46284629

IUPACN-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C)c(C(=O)CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C30H28FN3O3S/c1-18-7-8-19(2)25(15-18)27(35)17-38-30-33-26-16-20(28(36)32-22-5-3-4-6-22)9-14-24(26)29(37)34(30)23-12-10-21(31)11-13-23/h7-16,22H,3-6,17H2,1-2H3,(H,32,36)
InChIKeyMTTJFNIXOYAKHE-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.79
Rot. Bonds7

About N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide

N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284629) has the molecular formula C30H28FN3O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284629
Molecular FormulaC30H28FN3O3S
Molecular Weight529.64 g/mol
Exact Mass529.18
IUPAC NameN-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C)c(C(=O)CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C30H28FN3O3S/c1-18-7-8-19(2)25(15-18)27(35)17-38-30-33-26-16-20(28(36)32-22-5-3-4-6-22)9-14-24(26)29(37)34(30)23-12-10-21(31)11-13-23/h7-16,22H,3-6,17H2,1-2H3,(H,32,36)
InChIKeyMTTJFNIXOYAKHE-UHFFFAOYSA-N
XLogP5.79
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-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-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284293
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284598
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284459
3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284279
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 27476464
3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284266
3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284617
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 46284504
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 46361998
N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 162647507
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide (CID 46284629) is N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide is Cc1ccc(C)c(C(=O)CSc2nc3cc(C(=O)NC4CCCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is MTTJFNIXOYAKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3S/c1-18-7-8-19(2)25(15-18)27(35)17-38-30-33-26-16-20(28(36)32-22-5-3-4-6-22)9-14-24(26)29(37)34(30)23-12-10-21(31)11-13-23/h7-16,22H,3-6,17H2,1-2H3,(H,32,36).
What are the key properties of N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).