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

C28H23ClFN3O3S — CID 46284459

IUPAC2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C28H23ClFN3O3S/c29-19-6-3-5-17(13-19)25(34)16-37-28-32-24-14-18(26(35)31-21-8-1-2-9-21)11-12-23(24)27(36)33(28)22-10-4-7-20(30)15-22/h3-7,10-15,21H,1-2,8-9,16H2,(H,31,35)
InChIKeyIAFXGQSKAXZRNE-UHFFFAOYSA-N
MW536.03 g/mol
LogP5.83
Rot. Bonds7

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

2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284459) has the molecular formula C28H23ClFN3O3S and a molecular weight of 536.03 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284459
Molecular FormulaC28H23ClFN3O3S
Molecular Weight536.03 g/mol
Exact Mass535.11
IUPAC Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C28H23ClFN3O3S/c29-19-6-3-5-17(13-19)25(34)16-37-28-32-24-14-18(26(35)31-21-8-1-2-9-21)11-12-23(24)27(36)33(28)22-10-4-7-20(30)15-22/h3-7,10-15,21H,1-2,8-9,16H2,(H,31,35)
InChIKeyIAFXGQSKAXZRNE-UHFFFAOYSA-N
XLogP5.83
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
N-cyclohexyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42658241
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
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-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 8527822
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 27476464
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide (CID 46284459) is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide is O=C(CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is IAFXGQSKAXZRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O3S/c29-19-6-3-5-17(13-19)25(34)16-37-28-32-24-14-18(26(35)31-21-8-1-2-9-21)11-12-23(24)27(36)33(28)22-10-4-7-20(30)15-22/h3-7,10-15,21H,1-2,8-9,16H2,(H,31,35).
What are the key properties of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide?
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-(3-fluorophenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).