4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C15H17NO2S2 — CID 80730218

IUPAC4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(Cc1cccs1)C1CC1
InChIInChI=1S/C15H17NO2S2/c1-10-11(7-14(20-10)15(17)18)8-16(12-4-5-12)9-13-3-2-6-19-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)
InChIKeySDOOSRICIVGLFO-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.98
Rot. Bonds6

About 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80730218) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80730218
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(Cc1cccs1)C1CC1
InChIInChI=1S/C15H17NO2S2/c1-10-11(7-14(20-10)15(17)18)8-16(12-4-5-12)9-13-3-2-6-19-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)
InChIKeySDOOSRICIVGLFO-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80728224
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
N-cyclopropyl-2,5-dimethyl-N-(thiophen-2-ylmethyl)thiophene-3-carboxamide
CID 134004531
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
CID 62271809
(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763
4-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448812
N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 62411511
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]furan-2-carbohydrazide
CID 63579662
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 102632714
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-ethyl-N-phenylacetamide
CID 134001322
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
CID 62029913
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 80730218) is 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(Cc1cccs1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is SDOOSRICIVGLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-10-11(7-14(20-10)15(17)18)8-16(12-4-5-12)9-13-3-2-6-19-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 307.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).