4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid

C12H15NO3S — CID 62841859

IUPAC4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
SMILESO=C(O)CCC(=O)NC1CCCc2sccc21
InChIInChI=1S/C12H15NO3S/c14-11(4-5-12(15)16)13-9-2-1-3-10-8(9)6-7-17-10/h6-7,9H,1-5H2,(H,13,14)(H,15,16)
InChIKeyGVJTYNBTOUOSSI-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.11
Rot. Bonds4

About 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid

4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid (PubChem CID 62841859) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
PubChem CID62841859
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
SMILESO=C(O)CCC(=O)NC1CCCc2sccc21
InChIInChI=1S/C12H15NO3S/c14-11(4-5-12(15)16)13-9-2-1-3-10-8(9)6-7-17-10/h6-7,9H,1-5H2,(H,13,14)(H,15,16)
InChIKeyGVJTYNBTOUOSSI-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid 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 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid (CID 62841859) is 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid is O=C(O)CCC(=O)NC1CCCc2sccc21.
What is the InChIKey of 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid?
The InChIKey is GVJTYNBTOUOSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(4-5-12(15)16)13-9-2-1-3-10-8(9)6-7-17-10/h6-7,9H,1-5H2,(H,13,14)(H,15,16).
What are the key properties of 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid?
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid is sourced from PubChem (CID 62841859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).