3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid

C13H20N2O2S — CID 103259503

IUPAC3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CNCc1ccsc1C(=O)O)N1CCCC1
InChIInChI=1S/C13H20N2O2S/c1-10(15-5-2-3-6-15)8-14-9-11-4-7-18-12(11)13(16)17/h4,7,10,14H,2-3,5-6,8-9H2,1H3,(H,16,17)
InChIKeySANXULLHQBDJRT-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.02
Rot. Bonds6

About 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid

3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103259503) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103259503
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CNCc1ccsc1C(=O)O)N1CCCC1
InChIInChI=1S/C13H20N2O2S/c1-10(15-5-2-3-6-15)8-14-9-11-4-7-18-12(11)13(16)17/h4,7,10,14H,2-3,5-6,8-9H2,1H3,(H,16,17)
InChIKeySANXULLHQBDJRT-UHFFFAOYSA-N
XLogP2.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
2-[4-[(2-piperidin-1-ylpropylamino)methyl]phenyl]acetic acid
CID 103246515
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
methyl 2-[5-[(2-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82887589
(2S)-N-benzyl-2-piperidin-1-ylpropan-1-amine
CID 92753834
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[[(2-methoxyphenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103231846
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226

Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid (CID 103259503) is 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid is CC(CNCc1ccsc1C(=O)O)N1CCCC1.
What is the InChIKey of 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is SANXULLHQBDJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(15-5-2-3-6-15)8-14-9-11-4-7-18-12(11)13(16)17/h4,7,10,14H,2-3,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid?
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103259503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).