5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid

C15H25NO2S — CID 107870298

IUPAC5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)c1ccc(C(=O)O)s1
InChIInChI=1S/C15H25NO2S/c1-11(2)7-9-16(10-8-12(3)4)14-6-5-13(19-14)15(17)18/h5-6,11-12H,7-10H2,1-4H3,(H,17,18)
InChIKeyNMLWKGMYUBZIGE-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.34
Rot. Bonds8

About 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid

5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid (PubChem CID 107870298) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid
PubChem CID107870298
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)c1ccc(C(=O)O)s1
InChIInChI=1S/C15H25NO2S/c1-11(2)7-9-16(10-8-12(3)4)14-6-5-13(19-14)15(17)18/h5-6,11-12H,7-10H2,1-4H3,(H,17,18)
InChIKeyNMLWKGMYUBZIGE-UHFFFAOYSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[cyclopropyl(3-methylbutyl)carbamoyl]thiophene-2-carboxylic acid
CID 115281184
5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 60721960
2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone
CID 107870518
4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid
CID 21183840
2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
CID 60948718
5-[hexadecyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 12790424
1-(5-chlorothiophen-2-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428736
5-(2-methylpropanoyl)thiophene-2-carboxylic acid
CID 59462743
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
1-[2-[bis(3-methylbutyl)amino]-1,3-thiazol-5-yl]ethanone
CID 114011277
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334

Frequently Asked Questions

What is the IUPAC name of 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid (CID 107870298) is 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid is CC(C)CCN(CCC(C)C)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid?
The InChIKey is NMLWKGMYUBZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-11(2)7-9-16(10-8-12(3)4)14-6-5-13(19-14)15(17)18/h5-6,11-12H,7-10H2,1-4H3,(H,17,18).
What are the key properties of 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid?
5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid has a molecular weight of 283.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(3-methylbutyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 107870298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).