(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

C22H20ClN3O3S — CID 40795255

IUPAC(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H20ClN3O3S/c1-4-11-26-21(29)18-10-7-16(23)12-19(18)25-22(26)30-14(3)20(28)24-17-8-5-15(6-9-17)13(2)27/h4-10,12,14H,1,11H2,2-3H3,(H,24,28)/t14-/m0/s1
InChIKeyODBQNIDPXOIPPW-AWEZNQCLSA-N
MW441.94 g/mol
LogP4.56
Rot. Bonds7

About (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 40795255) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
PubChem CID40795255
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H20ClN3O3S/c1-4-11-26-21(29)18-10-7-16(23)12-19(18)25-22(26)30-14(3)20(28)24-17-8-5-15(6-9-17)13(2)27/h4-10,12,14H,1,11H2,2-3H3,(H,24,28)/t14-/m0/s1
InChIKeyODBQNIDPXOIPPW-AWEZNQCLSA-N
XLogP4.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650827
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16541387
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 2946118
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 40795255) is (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is ODBQNIDPXOIPPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-4-11-26-21(29)18-10-7-16(23)12-19(18)25-22(26)30-14(3)20(28)24-17-8-5-15(6-9-17)13(2)27/h4-10,12,14H,1,11H2,2-3H3,(H,24,28)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 441.94 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40795255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).