5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid

C15H17NO2S — CID 20890240

IUPAC5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CNCc1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C15H17NO2S/c1-11(12-5-3-2-4-6-12)9-16-10-13-7-8-14(19-13)15(17)18/h2-8,11,16H,9-10H2,1H3,(H,17,18)
InChIKeyYMKOBCTYYXRSCO-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.34
Rot. Bonds6

About 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid

5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 20890240) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID20890240
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CNCc1ccc(C(=O)O)s1)c1ccccc1
InChIInChI=1S/C15H17NO2S/c1-11(12-5-3-2-4-6-12)9-16-10-13-7-8-14(19-13)15(17)18/h2-8,11,16H,9-10H2,1H3,(H,17,18)
InChIKeyYMKOBCTYYXRSCO-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
(2R)-2-phenyl-N-[(2S)-2-phenylpropyl]propan-1-amine
CID 7054159
5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103264674
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-phenylpropan-1-amine
CID 102831045
5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103240638
5-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110260
methyl 2-methyl-3-(2-phenylpropylamino)propanoate
CID 104591422
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110574

Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid (CID 20890240) is 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid is CC(CNCc1ccc(C(=O)O)s1)c1ccccc1.
What is the InChIKey of 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is YMKOBCTYYXRSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11(12-5-3-2-4-6-12)9-16-10-13-7-8-14(19-13)15(17)18/h2-8,11,16H,9-10H2,1H3,(H,17,18).
What are the key properties of 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid?
5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 20890240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).