2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile

C23H21N3OS — CID 1374613

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc12
InChIInChI=1S/C23H21N3OS/c1-15-9-10-16(2)22-19(15)12-18(13-24)23(25-22)28-14-21(27)26-11-5-7-17-6-3-4-8-20(17)26/h3-4,6,8-10,12H,5,7,11,14H2,1-2H3
InChIKeyOBOVGCPTCRHUMI-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.79
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile (PubChem CID 1374613) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile
PubChem CID1374613
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc12
InChIInChI=1S/C23H21N3OS/c1-15-9-10-16(2)22-19(15)12-18(13-24)23(25-22)28-14-21(27)26-11-5-7-17-6-3-4-8-20(17)26/h3-4,6,8-10,12H,5,7,11,14H2,1-2H3
InChIKeyOBOVGCPTCRHUMI-UHFFFAOYSA-N
XLogP4.79
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile (CID 1374613) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile is Cc1ccc(C)c2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc12.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile?
The InChIKey is OBOVGCPTCRHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-15-9-10-16(2)22-19(15)12-18(13-24)23(25-22)28-14-21(27)26-11-5-7-17-6-3-4-8-20(17)26/h3-4,6,8-10,12H,5,7,11,14H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,8-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 1374613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).