5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid

C12H13NO3S — CID 106216658

IUPAC5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid
SMILESC#CCCCCNC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H13NO3S/c1-2-3-4-5-8-13-11(14)9-6-7-10(17-9)12(15)16/h1,6-7H,3-5,8H2,(H,13,14)(H,15,16)
InChIKeyQHEPURYKNRLYPR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.98
Rot. Bonds6

About 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid

5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid (PubChem CID 106216658) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid
PubChem CID106216658
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid
SMILESC#CCCCCNC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H13NO3S/c1-2-3-4-5-8-13-11(14)9-6-7-10(17-9)12(15)16/h1,6-7H,3-5,8H2,(H,13,14)(H,15,16)
InChIKeyQHEPURYKNRLYPR-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-hex-5-ynylthiophene-2-carboxamide
CID 103757974
N-hex-5-ynylthiophene-2-carboxamide
CID 103758137
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
5-[3-[(3-methylfuran-2-carbonyl)amino]propylcarbamoyl]thiophene-2-carboxylic acid
CID 119186184
2-N,5-N-di(tetradecyl)thiophene-2,5-dicarboxamide
CID 177491434
5-[2-[(2-chlorobenzoyl)amino]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 74250517
5-(pent-4-ynylcarbamoyl)furan-2-carboxylic acid
CID 106223158
phenyl N-hex-5-ynylcarbamate
CID 103758023
2,5-dibromo-N-hex-5-ynylthiophene-3-carboxamide
CID 103757999
oct-7-ynylcarbamic acid
CID 174966346
N-hex-5-ynyl-2-iodobenzamide
CID 103758134
N-hex-5-ynyl-1H-pyrazole-4-carboxamide
CID 103757880

Frequently Asked Questions

What is the IUPAC name of 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid (CID 106216658) is 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid is C#CCCCCNC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid?
The InChIKey is QHEPURYKNRLYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-3-4-5-8-13-11(14)9-6-7-10(17-9)12(15)16/h1,6-7H,3-5,8H2,(H,13,14)(H,15,16).
What are the key properties of 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid?
5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hex-5-ynylcarbamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 106216658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).