3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid

C12H17NO3S2 — CID 114915023

IUPAC3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCCCCSCC(=O)Nc1c(C)csc1C(=O)O
InChIInChI=1S/C12H17NO3S2/c1-3-4-5-17-7-9(14)13-10-8(2)6-18-11(10)12(15)16/h6H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAXORSHCEEBBDEX-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.23
Rot. Bonds7

About 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid

3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114915023) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid
PubChem CID114915023
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCCCCSCC(=O)Nc1c(C)csc1C(=O)O
InChIInChI=1S/C12H17NO3S2/c1-3-4-5-17-7-9(14)13-10-8(2)6-18-11(10)12(15)16/h6H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAXORSHCEEBBDEX-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(2-propan-2-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
CID 114914709
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylthiophene-2-carboxylic acid
CID 114914797
3-[[2-(dimethylamino)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914681
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114915102
4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914845
3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid
CID 59933712
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914874
methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 43409254
4-methyl-3-[(3-methyl-2-propan-2-ylbutanoyl)amino]thiophene-2-carboxylic acid
CID 114282186
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
2-[[(2-butylsulfanylacetyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248025

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid (CID 114915023) is 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid is CCCCSCC(=O)Nc1c(C)csc1C(=O)O.
What is the InChIKey of 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is AXORSHCEEBBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-3-4-5-17-7-9(14)13-10-8(2)6-18-11(10)12(15)16/h6H,3-5,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid?
3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 287.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butylsulfanylacetyl)amino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114915023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).