2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C18H20ClN3O4S2 — CID 16504664

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESC=CCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H20ClN3O4S2/c1-3-7-22-16(24)13-5-4-12(19)9-14(13)20-17(22)27-10-15(23)21-18(2)6-8-28(25,26)11-18/h3-5,9H,1,6-8,10-11H2,2H3,(H,21,23)
InChIKeyYDOPZEOFQRZVBV-UHFFFAOYSA-N
MW441.96 g/mol
LogP2.02
Rot. Bonds6

About 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16504664) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID16504664
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESC=CCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H20ClN3O4S2/c1-3-7-22-16(24)13-5-4-12(19)9-14(13)20-17(22)27-10-15(23)21-18(2)6-8-28(25,26)11-18/h3-5,9H,1,6-8,10-11H2,2H3,(H,21,23)
InChIKeyYDOPZEOFQRZVBV-UHFFFAOYSA-N
XLogP2.02
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329623
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
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-(3-methylsulfanylphenyl)acetamide
CID 16504882
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 46607337
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 42966334
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16510910
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
N-(4-bromo-2-fluorophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504813

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 16504664) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is C=CCn1c(SCC(=O)NC2(C)CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is YDOPZEOFQRZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-3-7-22-16(24)13-5-4-12(19)9-14(13)20-17(22)27-10-15(23)21-18(2)6-8-28(25,26)11-18/h3-5,9H,1,6-8,10-11H2,2H3,(H,21,23).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 441.96 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16504664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).