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

C15H16ClN3O2S — CID 2487705

IUPAC2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
SMILESC=CCn1c(SCC(=O)NCC)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H16ClN3O2S/c1-3-7-19-14(21)11-8-10(16)5-6-12(11)18-15(19)22-9-13(20)17-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,17,20)
InChIKeyBNKSDQXYDPAHIG-UHFFFAOYSA-N
MW337.83 g/mol
LogP2.46
Rot. Bonds6

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

2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide (PubChem CID 2487705) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
PubChem CID2487705
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
SMILESC=CCn1c(SCC(=O)NCC)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H16ClN3O2S/c1-3-7-19-14(21)11-8-10(16)5-6-12(11)18-15(19)22-9-13(20)17-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,17,20)
InChIKeyBNKSDQXYDPAHIG-UHFFFAOYSA-N
XLogP2.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.46
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-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 7691747
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2487668
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
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-(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
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2488009
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide?
The IUPAC name of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide (CID 2487705) is 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide is C=CCn1c(SCC(=O)NCC)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide?
The InChIKey is BNKSDQXYDPAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-3-7-19-14(21)11-8-10(16)5-6-12(11)18-15(19)22-9-13(20)17-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,17,20).
What are the key properties of 2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide?
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide has a molecular weight of 337.83 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethylacetamide is sourced from PubChem (CID 2487705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).