5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid

C15H17NO2S — CID 62516052

IUPAC5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
SMILESCc1ccc(NC(C)Cc2ccsc2)c(C(=O)O)c1
InChIInChI=1S/C15H17NO2S/c1-10-3-4-14(13(7-10)15(17)18)16-11(2)8-12-5-6-19-9-12/h3-7,9,11,16H,8H2,1-2H3,(H,17,18)
InChIKeyJWMWYTWTMUBMQW-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.80
Rot. Bonds5

About 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid

5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid (PubChem CID 62516052) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
PubChem CID62516052
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
SMILESCc1ccc(NC(C)Cc2ccsc2)c(C(=O)O)c1
InChIInChI=1S/C15H17NO2S/c1-10-3-4-14(13(7-10)15(17)18)16-11(2)8-12-5-6-19-9-12/h3-7,9,11,16H,8H2,1-2H3,(H,17,18)
InChIKeyJWMWYTWTMUBMQW-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 107540068
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CID 62509065
2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 83215271
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
2-(1-thiophen-3-ylpropan-2-ylcarbamoyl)benzoic acid
CID 61475052
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657
5,6-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)pyridazine-4-carboxylic acid
CID 62711856
2,6-dimethyl-N-(1-thiophen-3-ylpropan-2-yl)quinoline-4-carboxamide
CID 55974194
5-(1-thiophen-3-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 64630914
1-[4-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)pyrimidin-5-yl]ethanone
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2-(but-3-yn-2-ylamino)-5-methylbenzoic acid
CID 114417638

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid (CID 62516052) is 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid is Cc1ccc(NC(C)Cc2ccsc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The InChIKey is JWMWYTWTMUBMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-3-4-14(13(7-10)15(17)18)16-11(2)8-12-5-6-19-9-12/h3-7,9,11,16H,8H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 62516052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).