4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid

C13H19NO3S2 — CID 79140517

IUPAC4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)CCCSc1csc(C(=O)O)c1
InChIInChI=1S/C13H19NO3S2/c1-3-14(4-2)12(15)6-5-7-18-10-8-11(13(16)17)19-9-10/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyKWCQWDUWDJAJNU-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.19
Rot. Bonds8

About 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid

4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79140517) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79140517
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)CCCSc1csc(C(=O)O)c1
InChIInChI=1S/C13H19NO3S2/c1-3-14(4-2)12(15)6-5-7-18-10-8-11(13(16)17)19-9-10/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyKWCQWDUWDJAJNU-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.19
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

4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 79149069
4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723
4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid
CID 79140427
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
CID 61301257
4-(2-pyrazol-1-ylethylsulfanyl)thiophene-2-carboxylic acid
CID 79140528
4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid
CID 79139769
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
CID 79149167
4-(2-amino-5-methylphenyl)sulfanyl-N,N-diethylbutanamide
CID 79142397
4-(5-amino-2-methylphenyl)sulfanyl-N,N-diethylbutanamide
CID 79141696

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid (CID 79140517) is 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid is CCN(CC)C(=O)CCCSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is KWCQWDUWDJAJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-3-14(4-2)12(15)6-5-7-18-10-8-11(13(16)17)19-9-10/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid?
4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)-4-oxobutyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).