methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate

C19H17ClN2O3S — CID 41467132

IUPACmethyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C19H17ClN2O3S/c1-11-14(20)8-6-10-16(11)22-17(23)13-7-4-5-9-15(13)21-19(22)26-12(2)18(24)25-3/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyGLRWZXQFKMFNRW-LBPRGKRZSA-N
MW388.88 g/mol
LogP4.00
Rot. Bonds4

About methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate

methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate (PubChem CID 41467132) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
PubChem CID41467132
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Namemethyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
InChIInChI=1S/C19H17ClN2O3S/c1-11-14(20)8-6-10-16(11)22-17(23)13-7-4-5-9-15(13)21-19(22)26-12(2)18(24)25-3/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyGLRWZXQFKMFNRW-LBPRGKRZSA-N
XLogP4.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16532681
methyl (2R)-2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 7214507
3-(3-chloro-2-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16532675
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815298
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 16532684
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate (CID 41467132) is methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.
What is the InChIKey of methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
The InChIKey is GLRWZXQFKMFNRW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-11-14(20)8-6-10-16(11)22-17(23)13-7-4-5-9-15(13)21-19(22)26-12(2)18(24)25-3/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate?
methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate has a molecular weight of 388.88 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 41467132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).