2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid

C12H11ClN2O3S — CID 7174443

IUPAC2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
SMILESCCn1c(SCC(=O)O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H11ClN2O3S/c1-2-15-11(18)8-4-3-7(13)5-9(8)14-12(15)19-6-10(16)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyYLDAYRFSLOUFDC-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.25
Rot. Bonds4

About 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid

2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid (PubChem CID 7174443) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
PubChem CID7174443
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
SMILESCCn1c(SCC(=O)O)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H11ClN2O3S/c1-2-15-11(18)8-4-3-7(13)5-9(8)14-12(15)19-6-10(16)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyYLDAYRFSLOUFDC-UHFFFAOYSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
2-(3-ethyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174419
7-chloro-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2488319
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
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
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 7738199
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 7174444

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid (CID 7174443) is 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid is CCn1c(SCC(=O)O)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid?
The InChIKey is YLDAYRFSLOUFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-2-15-11(18)8-4-3-7(13)5-9(8)14-12(15)19-6-10(16)17/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid?
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid has a molecular weight of 298.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 7174443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).