3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid

C16H17NO3S — CID 79814984

IUPAC3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
SMILESCc1cscc1C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H17NO3S/c1-11-5-3-4-6-14(11)17(8-7-15(18)19)16(20)13-10-21-9-12(13)2/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyKZTVBGIPPLQSTJ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.49
Rot. Bonds5

About 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid

3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid (PubChem CID 79814984) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
PubChem CID79814984
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
SMILESCc1cscc1C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H17NO3S/c1-11-5-3-4-6-14(11)17(8-7-15(18)19)16(20)13-10-21-9-12(13)2/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyKZTVBGIPPLQSTJ-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

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CID 62590215
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CID 61209422
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
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3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid
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3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
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3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid
CID 65059376
3-(N-[2-(ethylamino)-2-methylpropanoyl]-2-methylanilino)propanoic acid
CID 62834411
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CID 104553144

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid?
The IUPAC name of 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid (CID 79814984) is 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid.
What is the SMILES notation for 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid?
The canonical SMILES for 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid is Cc1cscc1C(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid?
The InChIKey is KZTVBGIPPLQSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-5-3-4-6-14(11)17(8-7-15(18)19)16(20)13-10-21-9-12(13)2/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid?
3-(2-methyl-N-(4-methylthiophene-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-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid is sourced from PubChem (CID 79814984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).