propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate

C15H16N2O3S — CID 23614208

IUPACpropan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C15H16N2O3S/c1-9(2)20-14(19)8-21-15-10(7-16)6-11-12(17-15)4-3-5-13(11)18/h6,9H,3-5,8H2,1-2H3
InChIKeyNPOIRXMLULIWFG-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.52
Rot. Bonds4

About propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate

propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate (PubChem CID 23614208) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate
PubChem CID23614208
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namepropan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C15H16N2O3S/c1-9(2)20-14(19)8-21-15-10(7-16)6-11-12(17-15)4-3-5-13(11)18/h6,9H,3-5,8H2,1-2H3
InChIKeyNPOIRXMLULIWFG-UHFFFAOYSA-N
XLogP2.52
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 23614203
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 700030
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 23614209
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476160
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate (CID 23614208) is propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2.
What is the InChIKey of propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
The InChIKey is NPOIRXMLULIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9(2)20-14(19)8-21-15-10(7-16)6-11-12(17-15)4-3-5-13(11)18/h6,9H,3-5,8H2,1-2H3.
What are the key properties of propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate has a molecular weight of 304.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 23614208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).