2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate

C11H8ClN2O3S- — CID 7174444

IUPAC2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCn1c(SCC(=O)[O-])nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C11H9ClN2O3S/c1-14-10(17)7-3-2-6(12)4-8(7)13-11(14)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)/p-1
InChIKeyZILBUEJATAWVCD-UHFFFAOYSA-M
MW283.72 g/mol
LogP0.43
Rot. Bonds3

About 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate

2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate (PubChem CID 7174444) has the molecular formula C11H8ClN2O3S- and a molecular weight of 283.72 g/mol. Its IUPAC name is 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
PubChem CID7174444
Molecular FormulaC11H8ClN2O3S-
Molecular Weight283.72 g/mol
Exact Mass282.99
IUPAC Name2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
SMILESCn1c(SCC(=O)[O-])nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C11H9ClN2O3S/c1-14-10(17)7-3-2-6(12)4-8(7)13-11(14)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)/p-1
InChIKeyZILBUEJATAWVCD-UHFFFAOYSA-M
XLogP0.43
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,8-dichloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 7174436
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 112777902
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
7-chloro-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2488319
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
N-tert-butyl-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624649
7-chloro-3-cyclohexyl-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2531783

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The IUPAC name of 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate (CID 7174444) is 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate is Cn1c(SCC(=O)[O-])nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
The InChIKey is ZILBUEJATAWVCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN2O3S/c1-14-10(17)7-3-2-6(12)4-8(7)13-11(14)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate?
2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate has a molecular weight of 283.72 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 7174444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).