2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid

C15H15NO4S2 — CID 143507717

IUPAC2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid
SMILESO=CCCCCC(=O)Nc1scc(-c2cccs2)c1C(=O)O
InChIInChI=1S/C15H15NO4S2/c17-7-3-1-2-6-12(18)16-14-13(15(19)20)10(9-22-14)11-5-4-8-21-11/h4-5,7-9H,1-3,6H2,(H,16,18)(H,19,20)
InChIKeyGPIHBOLYICMEHU-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.87
Rot. Bonds8

About 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid

2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid (PubChem CID 143507717) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid
PubChem CID143507717
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid
SMILESO=CCCCCC(=O)Nc1scc(-c2cccs2)c1C(=O)O
InChIInChI=1S/C15H15NO4S2/c17-7-3-1-2-6-12(18)16-14-13(15(19)20)10(9-22-14)11-5-4-8-21-11/h4-5,7-9H,1-3,6H2,(H,16,18)(H,19,20)
InChIKeyGPIHBOLYICMEHU-UHFFFAOYSA-N
XLogP3.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chlorobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 2384089
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
6-oxo-N-phenylhexanamide
CID 19422082
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
8-oxo-N-phenyloctanamide
CID 15739209
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112844681
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
2-methylpropyl 2-amino-4-thiophen-2-ylthiophene-3-carboxylate
CID 82056962
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid?
The IUPAC name of 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid (CID 143507717) is 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid is O=CCCCCC(=O)Nc1scc(-c2cccs2)c1C(=O)O.
What is the InChIKey of 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid?
The InChIKey is GPIHBOLYICMEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c17-7-3-1-2-6-12(18)16-14-13(15(19)20)10(9-22-14)11-5-4-8-21-11/h4-5,7-9H,1-3,6H2,(H,16,18)(H,19,20).
What are the key properties of 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid?
2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxohexanoylamino)-4-thiophen-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 143507717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).