ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate

C17H20N2O3S — CID 3156237

IUPACethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(C)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H20N2O3S/c1-3-22-16(21)8-12(20)10-23-17-15(9-18)14-7-5-4-6-13(14)11(2)19-17/h3-8,10H2,1-2H3
InChIKeyFCASTTPKMQWEGP-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.75
Rot. Bonds6

About ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate

ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate (PubChem CID 3156237) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
PubChem CID3156237
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(C)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H20N2O3S/c1-3-22-16(21)8-12(20)10-23-17-15(9-18)14-7-5-4-6-13(14)11(2)19-17/h3-8,10H2,1-2H3
InChIKeyFCASTTPKMQWEGP-UHFFFAOYSA-N
XLogP2.75
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate 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

ethyl 2-[(4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanyl]acetate
CID 6459233
ethyl 4-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 5229923
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
ethyl 4-[[6-amino-4-(3-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 58739543
ethyl 6-(4-bromophenyl)-4-[(4-cyano-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)sulfanylmethyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71481327
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide
CID 132558027
2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid
CID 650685
ethyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]propanoate
CID 3971384
3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 23796425
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 40533206
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 3969145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate (CID 3156237) is ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(C)c2c(c1C#N)CCCC2.
What is the InChIKey of ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is FCASTTPKMQWEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-22-16(21)8-12(20)10-23-17-15(9-18)14-7-5-4-6-13(14)11(2)19-17/h3-8,10H2,1-2H3.
What are the key properties of ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 332.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3156237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).