5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid

C15H15NO3S2 — CID 43474487

IUPAC5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)Nc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C15H15NO3S2/c1-9-3-4-10(2)12(7-9)20-8-13(17)16-14-6-5-11(21-14)15(18)19/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDGVIXZGMOMGNIS-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.79
Rot. Bonds5

About 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid

5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474487) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid
PubChem CID43474487
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)Nc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C15H15NO3S2/c1-9-3-4-10(2)12(7-9)20-8-13(17)16-14-6-5-11(21-14)15(18)19/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDGVIXZGMOMGNIS-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid (CID 43474487) is 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid is Cc1ccc(C)c(SCC(=O)Nc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is DGVIXZGMOMGNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-9-3-4-10(2)12(7-9)20-8-13(17)16-14-6-5-11(21-14)15(18)19/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid?
5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).