3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid

C15H14ClNO3S — CID 60830591

IUPAC3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H14ClNO3S/c1-10-2-4-11(5-3-10)17(9-8-14(18)19)15(20)12-6-7-13(16)21-12/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyVNCAKNQPMSKQNG-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.83
Rot. Bonds5

About 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid

3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid (PubChem CID 60830591) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
PubChem CID60830591
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H14ClNO3S/c1-10-2-4-11(5-3-10)17(9-8-14(18)19)15(20)12-6-7-13(16)21-12/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyVNCAKNQPMSKQNG-UHFFFAOYSA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorothiophene-2-carbonyl)-cyclopropylamino]propanoic acid
CID 60845442
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
CID 60844375
3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid
CID 63021821
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
CID 103018278

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid (CID 60830591) is 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid?
The InChIKey is VNCAKNQPMSKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-10-2-4-11(5-3-10)17(9-8-14(18)19)15(20)12-6-7-13(16)21-12/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid?
3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid has a molecular weight of 323.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 60830591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).