2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

C23H23ClN4O3S — CID 24650827

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H23ClN4O3S/c1-5-10-28-21(30)17-8-7-16(24)12-19(17)26-23(28)32-15(4)20(29)27-22(31)25-18-9-6-13(2)11-14(18)3/h5-9,11-12,15H,1,10H2,2-4H3,(H2,25,27,29,31)
InChIKeyBOOWBALQCKSTEM-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.68
Rot. Bonds6

About 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (PubChem CID 24650827) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
PubChem CID24650827
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H23ClN4O3S/c1-5-10-28-21(30)17-8-7-16(24)12-19(17)26-23(28)32-15(4)20(29)27-22(31)25-18-9-6-13(2)11-14(18)3/h5-9,11-12,15H,1,10H2,2-4H3,(H2,25,27,29,31)
InChIKeyBOOWBALQCKSTEM-UHFFFAOYSA-N
XLogP4.68
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24650830
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16504773
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 46623354
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8851918
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (CID 24650827) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is C=CCn1c(SC(C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The InChIKey is BOOWBALQCKSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-5-10-28-21(30)17-8-7-16(24)12-19(17)26-23(28)32-15(4)20(29)27-22(31)25-18-9-6-13(2)11-14(18)3/h5-9,11-12,15H,1,10H2,2-4H3,(H2,25,27,29,31).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide has a molecular weight of 470.98 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is sourced from PubChem (CID 24650827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).