5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid

C13H19NO3S2 — CID 119187186

IUPAC5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid
SMILESCCSCCC(C)N(C)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H19NO3S2/c1-4-18-8-7-9(2)14(3)12(15)10-5-6-11(19-10)13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyCBVKNZQPSIUBBV-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.05
Rot. Bonds7

About 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid

5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119187186) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID119187186
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid
SMILESCCSCCC(C)N(C)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H19NO3S2/c1-4-18-8-7-9(2)14(3)12(15)10-5-6-11(19-10)13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyCBVKNZQPSIUBBV-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-((Tert-butoxy)carbonyl)pyrrolidin-2-yl)thiophene-2-carboxylic acid
CID 66759426
1-(Thiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 16228278
5-[(Piperidin-1-yl)methyl]thiophene-2-carboxylic acid hydrochloride
CID 54595872
5-[(4-Methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid dihydrochloride
CID 132327533
5-(Tert-butylcarbamoyl)thiophene-2-carboxylic acid
CID 2314276
5-[(Dimethylamino)methyl]-2-thiophenecarboxylic acid
CID 4261499
5-(Diethylcarbamoyl)thiophene-2-carboxylic acid
CID 43414408
Methyl 5-[cyclopropyl(2,2-difluoroethyl)carbamoyl]thiophene-2-carboxylate
CID 56782513
5-{[(2-Methoxyethyl)(propyl)amino]carbonyl}thiophene-2-carboxylic acid
CID 74248605
5-[Cyclobutylmethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 75472268
5-[Cyclopentyl(prop-2-ynyl)carbamoyl]thiophene-2-carboxylic acid
CID 75497830
5-[Dicyclopropylmethyl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 75513283

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid (CID 119187186) is 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid is CCSCCC(C)N(C)C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is CBVKNZQPSIUBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-4-18-8-7-9(2)14(3)12(15)10-5-6-11(19-10)13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid?
5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119187186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).