N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

C25H21Cl2N3O2S — CID 2941816

IUPACN-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)NCc2ccccc2)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl2N3O2S/c26-18-9-4-8-16(24(18)27)22-17(12-28)25(30-19-10-5-11-20(31)23(19)22)33-14-21(32)29-13-15-6-2-1-3-7-15/h1-4,6-9,22,30H,5,10-11,13-14H2,(H,29,32)
InChIKeyDINOKDRFMHOUSJ-UHFFFAOYSA-N
MW498.44 g/mol
LogP5.47
Rot. Bonds6

About N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 2941816) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
PubChem CID2941816
Molecular FormulaC25H21Cl2N3O2S
Molecular Weight498.44 g/mol
Exact Mass497.07
IUPAC NameN-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)NCc2ccccc2)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl2N3O2S/c26-18-9-4-8-16(24(18)27)22-17(12-28)25(30-19-10-5-11-20(31)23(19)22)33-14-21(32)29-13-15-6-2-1-3-7-15/h1-4,6-9,22,30H,5,10-11,13-14H2,(H,29,32)
InChIKeyDINOKDRFMHOUSJ-UHFFFAOYSA-N
XLogP5.47
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide 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 N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 2941816) is N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)NCc2ccccc2)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is DINOKDRFMHOUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c26-18-9-4-8-16(24(18)27)22-17(12-28)25(30-19-10-5-11-20(31)23(19)22)33-14-21(32)29-13-15-6-2-1-3-7-15/h1-4,6-9,22,30H,5,10-11,13-14H2,(H,29,32).
What are the key properties of N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 498.44 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2941816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).