3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione

C16H15ClN4O3S — CID 35356481

IUPAC3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
SMILESC=CCn1c(SCCN2C(=O)CNC2=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H15ClN4O3S/c1-2-5-21-14(23)11-4-3-10(17)8-12(11)19-16(21)25-7-6-20-13(22)9-18-15(20)24/h2-4,8H,1,5-7,9H2,(H,18,24)
InChIKeyGSCYJOCASIJKKO-UHFFFAOYSA-N
MW378.84 g/mol
LogP1.88
Rot. Bonds6

About 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione

3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione (PubChem CID 35356481) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
PubChem CID35356481
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
SMILESC=CCn1c(SCCN2C(=O)CNC2=O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H15ClN4O3S/c1-2-5-21-14(23)11-4-3-10(17)8-12(11)19-16(21)25-7-6-20-13(22)9-18-15(20)24/h2-4,8H,1,5-7,9H2,(H,18,24)
InChIKeyGSCYJOCASIJKKO-UHFFFAOYSA-N
XLogP1.88
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55855947
7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 37113833
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
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
CID 16504673
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 42966334
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
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 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione (CID 35356481) is 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione is C=CCn1c(SCCN2C(=O)CNC2=O)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The InChIKey is GSCYJOCASIJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-2-5-21-14(23)11-4-3-10(17)8-12(11)19-16(21)25-7-6-20-13(22)9-18-15(20)24/h2-4,8H,1,5-7,9H2,(H,18,24).
What are the key properties of 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione has a molecular weight of 378.84 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 35356481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).