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

C22H21ClN4O3S — CID 24674358

IUPACN-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SCCC(=O)NC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H21ClN4O3S/c1-2-11-27-20(29)17-9-8-16(23)13-18(17)25-22(27)31-12-10-19(28)26-21(30)24-14-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H2,24,26,28,30)
InChIKeyJUUBRVQDOWDATO-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.74
Rot. Bonds8

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

N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 24674358) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
PubChem CID24674358
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC NameN-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SCCC(=O)NC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H21ClN4O3S/c1-2-11-27-20(29)17-9-8-16(23)13-18(17)25-22(27)31-12-10-19(28)26-21(30)24-14-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H2,24,26,28,30)
InChIKeyJUUBRVQDOWDATO-UHFFFAOYSA-N
XLogP3.74
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.74
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

N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593212
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 37113833
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 55384383

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 24674358) is N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(SCCC(=O)NC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is JUUBRVQDOWDATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-2-11-27-20(29)17-9-8-16(23)13-18(17)25-22(27)31-12-10-19(28)26-21(30)24-14-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H2,24,26,28,30).
What are the key properties of N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 456.96 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 24674358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).