(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide

C25H22ClN3O3S — CID 26517105

IUPAC(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3S/c1-3-32-20-14-10-18(11-15-20)27-23(30)16(2)33-25-28-22-7-5-4-6-21(22)24(31)29(25)19-12-8-17(26)9-13-19/h4-16H,3H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyCLHUXCJRLARCLS-INIZCTEOSA-N
MW479.99 g/mol
LogP5.56
Rot. Bonds7

About (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide

(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide (PubChem CID 26517105) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
PubChem CID26517105
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O3S/c1-3-32-20-14-10-18(11-15-20)27-23(30)16(2)33-25-28-22-7-5-4-6-21(22)24(31)29(25)19-12-8-17(26)9-13-19/h4-16H,3H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyCLHUXCJRLARCLS-INIZCTEOSA-N
XLogP5.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2126879
N-cyclopentyl-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3949503
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41101121
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
N-(4-ethoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23861407
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide (CID 26517105) is (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
The InChIKey is CLHUXCJRLARCLS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-3-32-20-14-10-18(11-15-20)27-23(30)16(2)33-25-28-22-7-5-4-6-21(22)24(31)29(25)19-12-8-17(26)9-13-19/h4-16H,3H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide?
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide has a molecular weight of 479.99 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 26517105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).