2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C22H17ClN2O3S — CID 661452

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCC(=O)c2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C22H17ClN2O3S/c23-14-8-6-13(7-9-14)18(27)12-29-22-15(11-24)20(19-5-2-10-28-19)21-16(25-22)3-1-4-17(21)26/h2,5-10,20,25H,1,3-4,12H2
InChIKeyCYBXNZQPJPWRHY-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.98
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 661452) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID661452
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCC(=O)c2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C22H17ClN2O3S/c23-14-8-6-13(7-9-14)18(27)12-29-22-15(11-24)20(19-5-2-10-28-19)21-16(25-22)3-1-4-17(21)26/h2,5-10,20,25H,1,3-4,12H2
InChIKeyCYBXNZQPJPWRHY-UHFFFAOYSA-N
XLogP4.98
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 661452) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(SCC(=O)c2ccc(Cl)cc2)NC2=C(C(=O)CCC2)C1c1ccco1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is CYBXNZQPJPWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c23-14-8-6-13(7-9-14)18(27)12-29-22-15(11-24)20(19-5-2-10-28-19)21-16(25-22)3-1-4-17(21)26/h2,5-10,20,25H,1,3-4,12H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 424.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 661452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).