2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide

C17H18ClN3O2S — CID 46525818

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H18ClN3O2S/c1-2-7-21-16(23)13-6-5-12(18)8-14(13)20-17(21)24-10-15(22)19-9-11-3-4-11/h2,5-6,8,11H,1,3-4,7,9-10H2,(H,19,22)
InChIKeyMDLILXPAUTVWKA-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.85
Rot. Bonds7

About 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide (PubChem CID 46525818) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
PubChem CID46525818
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H18ClN3O2S/c1-2-7-21-16(23)13-6-5-12(18)8-14(13)20-17(21)24-10-15(22)19-9-11-3-4-11/h2,5-6,8,11H,1,3-4,7,9-10H2,(H,19,22)
InChIKeyMDLILXPAUTVWKA-UHFFFAOYSA-N
XLogP2.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.85
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-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526722
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 55384383
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
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-(1,3-thiazol-2-yl)acetamide
CID 42966334
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
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide (CID 46525818) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide is C=CCn1c(SCC(=O)NCC2CC2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide?
The InChIKey is MDLILXPAUTVWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-2-7-21-16(23)13-6-5-12(18)8-14(13)20-17(21)24-10-15(22)19-9-11-3-4-11/h2,5-6,8,11H,1,3-4,7,9-10H2,(H,19,22).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide has a molecular weight of 363.87 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 46525818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).