2-(heptanoylamino)-2-thiophen-2-ylacetic acid

C13H19NO3S — CID 115283757

IUPAC2-(heptanoylamino)-2-thiophen-2-ylacetic acid
SMILESCCCCCCC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H19NO3S/c1-2-3-4-5-8-11(15)14-12(13(16)17)10-7-6-9-18-10/h6-7,9,12H,2-5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyFFBPDSGPMKDUCV-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.96
Rot. Bonds8

About 2-(heptanoylamino)-2-thiophen-2-ylacetic acid

2-(heptanoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115283757) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(heptanoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115283757
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(heptanoylamino)-2-thiophen-2-ylacetic acid
SMILESCCCCCCC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H19NO3S/c1-2-3-4-5-8-11(15)14-12(13(16)17)10-7-6-9-18-10/h6-7,9,12H,2-5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyFFBPDSGPMKDUCV-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(heptanoylamino)-2-thiophen-2-ylacetic 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

2-(4-aminobutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284784
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid
CID 115283854
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(butylsulfonylamino)-2-thiophen-2-ylacetic acid
CID 115284360
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 112602340
(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
CID 119367978
6-amino-N-(1-thiophen-2-ylpropyl)hexanamide
CID 54964033
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(heptanoylamino)-2-thiophen-2-ylacetic acid (CID 115283757) is 2-(heptanoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(heptanoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(heptanoylamino)-2-thiophen-2-ylacetic acid is CCCCCCC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(heptanoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is FFBPDSGPMKDUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-3-4-5-8-11(15)14-12(13(16)17)10-7-6-9-18-10/h6-7,9,12H,2-5,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(heptanoylamino)-2-thiophen-2-ylacetic acid?
2-(heptanoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115283757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).