4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid

C15H15NO2S — CID 61434422

IUPAC4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccsc2)C2CC2)cc1
InChIInChI=1S/C15H15NO2S/c17-15(18)12-1-3-13(4-2-12)16(14-5-6-14)9-11-7-8-19-10-11/h1-4,7-8,10,14H,5-6,9H2,(H,17,18)
InChIKeyHCDXWXPBNBRDMN-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.62
Rot. Bonds5

About 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid

4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid (PubChem CID 61434422) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
PubChem CID61434422
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccsc2)C2CC2)cc1
InChIInChI=1S/C15H15NO2S/c17-15(18)12-1-3-13(4-2-12)16(14-5-6-14)9-11-7-8-19-10-11/h1-4,7-8,10,14H,5-6,9H2,(H,17,18)
InChIKeyHCDXWXPBNBRDMN-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
CID 68970752
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380172
4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 63513805
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765637
1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 63533701
N-cyclopropyl-2,2,2-trifluoro-N-(thiophen-3-ylmethyl)acetamide
CID 62728427
3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 61433428
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid (CID 61434422) is 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccsc2)C2CC2)cc1.
What is the InChIKey of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
The InChIKey is HCDXWXPBNBRDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)12-1-3-13(4-2-12)16(14-5-6-14)9-11-7-8-19-10-11/h1-4,7-8,10,14H,5-6,9H2,(H,17,18).
What are the key properties of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid?
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 61434422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).