ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate

C19H20N2O2S2 — CID 1041786

IUPACethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CCCC2
InChIInChI=1S/C19H20N2O2S2/c1-3-23-19(22)12(2)25-18-14(11-20)17(16-9-6-10-24-16)13-7-4-5-8-15(13)21-18/h6,9-10,12H,3-5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyNXWDYLICEPNMSN-LBPRGKRZSA-N
MW372.52 g/mol
LogP4.60
Rot. Bonds5

About ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate

ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate (PubChem CID 1041786) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
PubChem CID1041786
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Nameethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CCCC2
InChIInChI=1S/C19H20N2O2S2/c1-3-23-19(22)12(2)25-18-14(11-20)17(16-9-6-10-24-16)13-7-4-5-8-15(13)21-18/h6,9-10,12H,3-5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyNXWDYLICEPNMSN-LBPRGKRZSA-N
XLogP4.60
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3-cyano-4-thiophen-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(4-hydroxyphenyl)-3-methylbutanamide
CID 25154950
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2268945
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
ethyl 4-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 5229923
ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
CID 3960465
2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 678703
2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-ethynylphenyl)acetamide
CID 2746707
propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
CID 6959043

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate (CID 1041786) is ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)CCCC2.
What is the InChIKey of ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
The InChIKey is NXWDYLICEPNMSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-23-19(22)12(2)25-18-14(11-20)17(16-9-6-10-24-16)13-7-4-5-8-15(13)21-18/h6,9-10,12H,3-5,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate has a molecular weight of 372.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 1041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).