(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide

C21H20ClN3O2S — CID 8851918

IUPAC(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H20ClN3O2S/c1-4-11-23-19(26)14(3)28-21-24-17-12-15(22)9-10-16(17)20(27)25(21)18-8-6-5-7-13(18)2/h4-10,12,14H,1,11H2,2-3H3,(H,23,26)/t14-/m0/s1
InChIKeyWQGRYMFNCUVSQW-AWEZNQCLSA-N
MW413.93 g/mol
LogP4.13
Rot. Bonds6

About (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide

(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide (PubChem CID 8851918) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
PubChem CID8851918
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H20ClN3O2S/c1-4-11-23-19(26)14(3)28-21-24-17-12-15(22)9-10-16(17)20(27)25(21)18-8-6-5-7-13(18)2/h4-10,12,14H,1,11H2,2-3H3,(H,23,26)/t14-/m0/s1
InChIKeyWQGRYMFNCUVSQW-AWEZNQCLSA-N
XLogP4.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55494302
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 42980062
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46623488
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
CID 46794726
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 46674728
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid
CID 26918041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide (CID 8851918) is (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is WQGRYMFNCUVSQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-4-11-23-19(26)14(3)28-21-24-17-12-15(22)9-10-16(17)20(27)25(21)18-8-6-5-7-13(18)2/h4-10,12,14H,1,11H2,2-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 413.93 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 8851918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).