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

C19H16Cl2N2O3S — CID 2941623

IUPACmethyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
InChIInChI=1S/C19H16Cl2N2O3S/c1-26-15(25)9-27-19-11(8-22)16(10-4-2-5-12(20)18(10)21)17-13(23-19)6-3-7-14(17)24/h2,4-5,16,23H,3,6-7,9H2,1H3
InChIKeyDHVQDOMJCIONAG-UHFFFAOYSA-N
MW423.32 g/mol
LogP4.33
Rot. Bonds4

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

methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate (PubChem CID 2941623) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
PubChem CID2941623
Molecular FormulaC19H16Cl2N2O3S
Molecular Weight423.32 g/mol
Exact Mass422.03
IUPAC Namemethyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1
InChIInChI=1S/C19H16Cl2N2O3S/c1-26-15(25)9-27-19-11(8-22)16(10-4-2-5-12(20)18(10)21)17-13(23-19)6-3-7-14(17)24/h2,4-5,16,23H,3,6-7,9H2,1H3
InChIKeyDHVQDOMJCIONAG-UHFFFAOYSA-N
XLogP4.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate 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 methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate (CID 2941623) is methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1.
What is the InChIKey of methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
The InChIKey is DHVQDOMJCIONAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-26-15(25)9-27-19-11(8-22)16(10-4-2-5-12(20)18(10)21)17-13(23-19)6-3-7-14(17)24/h2,4-5,16,23H,3,6-7,9H2,1H3.
What are the key properties of methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate?
methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate has a molecular weight of 423.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2941623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).