methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

C14H16N2O3S — CID 647543

IUPACmethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H16N2O3S/c1-19-13(18)7-6-12(17)16-14-10(8-15)9-4-2-3-5-11(9)20-14/h2-7H2,1H3,(H,16,17)
InChIKeyDTDOPKJMXYAOGA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 647543) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
PubChem CID647543
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H16N2O3S/c1-19-13(18)7-6-12(17)16-14-10(8-15)9-4-2-3-5-11(9)20-14/h2-7H2,1H3,(H,16,17)
InChIKeyDTDOPKJMXYAOGA-UHFFFAOYSA-N
XLogP2.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Analyze methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-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

hGCGR antagonist
CID 619101
4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 2887106
3-[(3-Cyano-4,5-dimethylthiophen-2-yl)carbamoyl]propanoic acid
CID 785020
4-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
CID 601254
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropanecarboxamide
CID 694422
Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
CID 386705
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclohexanecarboxamide
CID 847353
4-Chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2920918
4-Chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3149154
Ethyl 3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate
CID 3440390
6-[(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3658937

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (CID 647543) is methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is DTDOPKJMXYAOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-19-13(18)7-6-12(17)16-14-10(8-15)9-4-2-3-5-11(9)20-14/h2-7H2,1H3,(H,16,17).
What are the key properties of methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 292.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 647543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).