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

C15H17NO3S — CID 80728224

IUPAC4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(Cc1ccco1)C1CC1
InChIInChI=1S/C15H17NO3S/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)
InChIKeyMZZOOIGMADHNKS-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.51
Rot. Bonds6

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

4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80728224) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80728224
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(Cc1ccco1)C1CC1
InChIInChI=1S/C15H17NO3S/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)
InChIKeyMZZOOIGMADHNKS-UHFFFAOYSA-N
XLogP3.51
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 62030109
5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]thiophene-2-carbohydrazide
CID 63578588
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-(5-ethylthiophen-2-yl)ethanone
CID 62030108
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carbohydrazide
CID 80733881
4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid
CID 76940913
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-(4-methylphenyl)ethanone
CID 62030869
2-[cyclopropyl(furan-2-ylmethyl)amino]-1-thiophen-2-ylethanone
CID 62029916
3-[cyclopropyl(furan-2-ylmethyl)amino]-1-phenylpropan-1-one
CID 62612099
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
N-(3-chloro-4-methylphenyl)-2-[cyclopropyl(furan-2-ylmethyl)amino]acetamide
CID 34217695
ethyl (E)-4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoate
CID 80549181

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 80728224) is 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(Cc1ccco1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is MZZOOIGMADHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/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(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80728224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).