4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C24H27N3O3S — CID 4112236

IUPAC4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCOc1ccccc1C1C(C#N)=C(SCC(=O)N2CCCC2)NC2=C1C(=O)CCC2
InChIInChI=1S/C24H27N3O3S/c1-2-30-20-11-4-3-8-16(20)22-17(14-25)24(26-18-9-7-10-19(28)23(18)22)31-15-21(29)27-12-5-6-13-27/h3-4,8,11,22,26H,2,5-7,9-10,12-13,15H2,1H3
InChIKeyLAVDDKHNOCIKQR-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.87
Rot. Bonds6

About 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4112236) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4112236
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCOc1ccccc1C1C(C#N)=C(SCC(=O)N2CCCC2)NC2=C1C(=O)CCC2
InChIInChI=1S/C24H27N3O3S/c1-2-30-20-11-4-3-8-16(20)22-17(14-25)24(26-18-9-7-10-19(28)23(18)22)31-15-21(29)27-12-5-6-13-27/h3-4,8,11,22,26H,2,5-7,9-10,12-13,15H2,1H3
InChIKeyLAVDDKHNOCIKQR-UHFFFAOYSA-N
XLogP3.87
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 4112236) is 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCOc1ccccc1C1C(C#N)=C(SCC(=O)N2CCCC2)NC2=C1C(=O)CCC2.
What is the InChIKey of 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is LAVDDKHNOCIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-2-30-20-11-4-3-8-16(20)22-17(14-25)24(26-18-9-7-10-19(28)23(18)22)31-15-21(29)27-12-5-6-13-27/h3-4,8,11,22,26H,2,5-7,9-10,12-13,15H2,1H3.
What are the key properties of 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 437.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-5-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4112236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).