2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide

C16H15ClN4O2S — CID 7691747

IUPAC2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCC#N)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C16H15ClN4O2S/c1-2-8-21-15(23)12-9-11(17)4-5-13(12)20-16(21)24-10-14(22)19-7-3-6-18/h2,4-5,9H,1,3,7-8,10H2,(H,19,22)
InChIKeyKMXTTWLBNWABGI-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.36
Rot. Bonds7

About 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide

2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide (PubChem CID 7691747) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
PubChem CID7691747
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCC#N)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C16H15ClN4O2S/c1-2-8-21-15(23)12-9-11(17)4-5-13(12)20-16(21)24-10-14(22)19-7-3-6-18/h2,4-5,9H,1,3,7-8,10H2,(H,19,22)
InChIKeyKMXTTWLBNWABGI-UHFFFAOYSA-N
XLogP2.36
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2487668
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
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-(2-thiophen-2-ylethyl)acetamide
CID 55384383
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41188761
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
CID 2487836
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)acetamide
CID 4790609

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide (CID 7691747) is 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide is C=CCn1c(SCC(=O)NCCC#N)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide?
The InChIKey is KMXTTWLBNWABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-2-8-21-15(23)12-9-11(17)4-5-13(12)20-16(21)24-10-14(22)19-7-3-6-18/h2,4-5,9H,1,3,7-8,10H2,(H,19,22).
What are the key properties of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide?
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide has a molecular weight of 362.84 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 7691747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).