2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide

C21H22ClN3O3S — CID 45351635

IUPAC2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
SMILESCOc1ccc(C)cc1-n1c(SC(C)C(=O)N(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O3S/c1-12-6-9-18(28-5)17(10-12)25-20(27)15-8-7-14(22)11-16(15)23-21(25)29-13(2)19(26)24(3)4/h6-11,13H,1-5H3
InChIKeyJRHIAYBFXCMMBN-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.92
Rot. Bonds5

About 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide

2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide (PubChem CID 45351635) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
PubChem CID45351635
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
SMILESCOc1ccc(C)cc1-n1c(SC(C)C(=O)N(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O3S/c1-12-6-9-18(28-5)17(10-12)25-20(27)15-8-7-14(22)11-16(15)23-21(25)29-13(2)19(26)24(3)4/h6-11,13H,1-5H3
InChIKeyJRHIAYBFXCMMBN-UHFFFAOYSA-N
XLogP3.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide with MolForge

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Related Compounds

(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 16512380
N-benzyl-2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42980629
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24594464
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)acetamide
CID 16512406
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
(2R)-2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7907993
7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
CID 46794726
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30929284
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43023924
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2-dimethylpropanamide
CID 42720050

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide?
The IUPAC name of 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide (CID 45351635) is 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide?
The canonical SMILES for 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide is COc1ccc(C)cc1-n1c(SC(C)C(=O)N(C)C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide?
The InChIKey is JRHIAYBFXCMMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-12-6-9-18(28-5)17(10-12)25-20(27)15-8-7-14(22)11-16(15)23-21(25)29-13(2)19(26)24(3)4/h6-11,13H,1-5H3.
What are the key properties of 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide?
2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide has a molecular weight of 431.95 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide is sourced from PubChem (CID 45351635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).