3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid

C16H17NO3S — CID 60831959

IUPAC3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)c2ccccc2)c(C)s1
InChIInChI=1S/C16H17NO3S/c1-11-10-14(12(2)21-11)16(20)17(9-8-15(18)19)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyFCVGQQJGVJTCIN-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.49
Rot. Bonds5

About 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid

3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid (PubChem CID 60831959) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
PubChem CID60831959
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)c2ccccc2)c(C)s1
InChIInChI=1S/C16H17NO3S/c1-11-10-14(12(2)21-11)16(20)17(9-8-15(18)19)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyFCVGQQJGVJTCIN-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
CID 60832816
3-(N-(5-iodothiophene-3-carbonyl)anilino)propanoic acid
CID 79685447
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 55890640
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
3-[N-(furan-2-carbonyl)anilino]propanoic acid
CID 28764053
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
CID 79814984
3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
CID 60830591
N-butyl-2-hydroxy-5-methyl-N-phenylbenzamide
CID 60715687

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid (CID 60831959) is 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)c2ccccc2)c(C)s1.
What is the InChIKey of 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid?
The InChIKey is FCVGQQJGVJTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-10-14(12(2)21-11)16(20)17(9-8-15(18)19)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid?
3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid is sourced from PubChem (CID 60831959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).