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

C20H18ClN3O2S2 — CID 16504882

IUPAC2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(SC)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H18ClN3O2S2/c1-3-9-24-19(26)16-8-7-13(21)10-17(16)23-20(24)28-12-18(25)22-14-5-4-6-15(11-14)27-2/h3-8,10-11H,1,9,12H2,2H3,(H,22,25)
InChIKeyIXSOGEFOOXSMDF-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.69
Rot. Bonds7

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

2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 16504882) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
PubChem CID16504882
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC Name2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(SC)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H18ClN3O2S2/c1-3-9-24-19(26)16-8-7-13(21)10-17(16)23-20(24)28-12-18(25)22-14-5-4-6-15(11-14)27-2/h3-8,10-11H,1,9,12H2,2H3,(H,22,25)
InChIKeyIXSOGEFOOXSMDF-UHFFFAOYSA-N
XLogP4.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
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-[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
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 42966334
N-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 17485842
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 8537484
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
N-(2-chloro-4-nitrophenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 40928061

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide (CID 16504882) is 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is IXSOGEFOOXSMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-3-9-24-19(26)16-8-7-13(21)10-17(16)23-20(24)28-12-18(25)22-14-5-4-6-15(11-14)27-2/h3-8,10-11H,1,9,12H2,2H3,(H,22,25).
What are the key properties of 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide?
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 431.97 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 16504882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).