4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid

C14H16N2O3S — CID 122014668

IUPAC4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1ccc2sccc2c1
InChIInChI=1S/C14H16N2O3S/c17-13(18)2-1-6-15-14(19)16-9-10-3-4-12-11(8-10)5-7-20-12/h3-5,7-8H,1-2,6,9H2,(H,17,18)(H2,15,16,19)
InChIKeyIXJABENLXRWJTK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.57
Rot. Bonds6

About 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid

4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 122014668) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID122014668
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1ccc2sccc2c1
InChIInChI=1S/C14H16N2O3S/c17-13(18)2-1-6-15-14(19)16-9-10-3-4-12-11(8-10)5-7-20-12/h3-5,7-8H,1-2,6,9H2,(H,17,18)(H2,15,16,19)
InChIKeyIXJABENLXRWJTK-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid (CID 122014668) is 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCc1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is IXJABENLXRWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-13(18)2-1-6-15-14(19)16-9-10-3-4-12-11(8-10)5-7-20-12/h3-5,7-8H,1-2,6,9H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid?
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122014668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).