5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid

C14H17NO3S — CID 103242358

IUPAC5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)NCc2cc(C(=O)O)sc2C)o1
InChIInChI=1S/C14H17NO3S/c1-8-4-5-12(18-8)9(2)15-7-11-6-13(14(16)17)19-10(11)3/h4-6,9,15H,7H2,1-3H3,(H,16,17)
InChIKeyBFEIDWVHUKPPCH-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.51
Rot. Bonds5

About 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103242358) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103242358
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)NCc2cc(C(=O)O)sc2C)o1
InChIInChI=1S/C14H17NO3S/c1-8-4-5-12(18-8)9(2)15-7-11-6-13(14(16)17)19-10(11)3/h4-6,9,15H,7H2,1-3H3,(H,16,17)
InChIKeyBFEIDWVHUKPPCH-UHFFFAOYSA-N
XLogP3.51
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103257456
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103264952
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid
CID 103242341
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103242352

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 103242358) is 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid is Cc1ccc(C(C)NCc2cc(C(=O)O)sc2C)o1.
What is the InChIKey of 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is BFEIDWVHUKPPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8-4-5-12(18-8)9(2)15-7-11-6-13(14(16)17)19-10(11)3/h4-6,9,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103242358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).