2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide

C24H18Cl3N3O2S — CID 23820523

IUPAC2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C24H18Cl3N3O2S/c1-13-7-8-18(12-20(13)27)30-23(32)19-5-3-4-6-21(19)29-24(30)33-14(2)22(31)28-17-10-15(25)9-16(26)11-17/h3-12,14H,1-2H3,(H,28,31)
InChIKeyVNNWZSQPEIVGOO-UHFFFAOYSA-N
MW518.85 g/mol
LogP6.77
Rot. Bonds5

About 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide

2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide (PubChem CID 23820523) has the molecular formula C24H18Cl3N3O2S and a molecular weight of 518.85 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
PubChem CID23820523
Molecular FormulaC24H18Cl3N3O2S
Molecular Weight518.85 g/mol
Exact Mass517.02
IUPAC Name2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C24H18Cl3N3O2S/c1-13-7-8-18(12-20(13)27)30-23(32)19-5-3-4-6-21(19)29-24(30)33-14(2)22(31)28-17-10-15(25)9-16(26)11-17/h3-12,14H,1-2H3,(H,28,31)
InChIKeyVNNWZSQPEIVGOO-UHFFFAOYSA-N
XLogP6.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
N-(2,3-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531873
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
N-(3,5-dimethoxyphenyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43018198
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 16531959
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide (CID 23820523) is 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide is Cc1ccc(-n2c(SC(C)C(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide?
The InChIKey is VNNWZSQPEIVGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N3O2S/c1-13-7-8-18(12-20(13)27)30-23(32)19-5-3-4-6-21(19)29-24(30)33-14(2)22(31)28-17-10-15(25)9-16(26)11-17/h3-12,14H,1-2H3,(H,28,31).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide?
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide has a molecular weight of 518.85 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide is sourced from PubChem (CID 23820523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).