3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid

C17H24N2O2S — CID 95508265

IUPAC3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H24N2O2S/c1-12(2)7-9-19(10-8-16(20)21)17-14(11-18)13-5-3-4-6-15(13)22-17/h12H,3-10H2,1-2H3,(H,20,21)
InChIKeyWVCBIIAWLQWYQX-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.83
Rot. Bonds7

About 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid

3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid (PubChem CID 95508265) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid
PubChem CID95508265
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H24N2O2S/c1-12(2)7-9-19(10-8-16(20)21)17-14(11-18)13-5-3-4-6-15(13)22-17/h12H,3-10H2,1-2H3,(H,20,21)
InChIKeyWVCBIIAWLQWYQX-UHFFFAOYSA-N
XLogP3.83
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid
CID 82310029
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
CID 82310364
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050116
3-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(carboxymethyl)amino]propanoic acid
CID 82309647
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496764
3-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 95508225
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 82316752
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid?
The IUPAC name of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid (CID 95508265) is 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid is CC(C)CCN(CCC(=O)O)c1sc2c(c1C#N)CCCC2.
What is the InChIKey of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid?
The InChIKey is WVCBIIAWLQWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-12(2)7-9-19(10-8-16(20)21)17-14(11-18)13-5-3-4-6-15(13)22-17/h12H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid?
3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid has a molecular weight of 320.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-methylbutyl)amino]propanoic acid is sourced from PubChem (CID 95508265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).