2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid

C13H20N2O3S — CID 115326341

IUPAC2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCC(C)CCCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)5-3-4-7-14-13(18)15-11-10(12(16)17)6-8-19-11/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWAHWURNFWFTUFK-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.39
Rot. Bonds7

About 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid

2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 115326341) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID115326341
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCC(C)CCCCNC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(2)5-3-4-7-14-13(18)15-11-10(12(16)17)6-8-19-11/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWAHWURNFWFTUFK-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic 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-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-(5-hydroxypentylcarbamoylamino)thiophene-3-carboxylic acid
CID 107318257
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106049277
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
2-[3-(diethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 63113433
2-[3-(methanesulfonamido)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 106340230
2-(3-pyrrolidin-1-ylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113931
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[[(E)-pent-3-enyl]carbamoylamino]thiophene-3-carboxylic acid
CID 113465789
2-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114663

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid (CID 115326341) is 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid is CC(C)CCCCNC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is WAHWURNFWFTUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)5-3-4-7-14-13(18)15-11-10(12(16)17)6-8-19-11/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid?
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 115326341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).