2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid

C10H10N2O3S2 — CID 55249535

IUPAC2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CSCC#N)s1
InChIInChI=1S/C10H10N2O3S2/c1-6-4-7(10(14)15)9(17-6)12-8(13)5-16-3-2-11/h4H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyVKWMFHLHRAXOEZ-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.95
Rot. Bonds5

About 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid

2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid (PubChem CID 55249535) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
PubChem CID55249535
Molecular FormulaC10H10N2O3S2
Molecular Weight270.34 g/mol
Exact Mass270.01
IUPAC Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CSCC#N)s1
InChIInChI=1S/C10H10N2O3S2/c1-6-4-7(10(14)15)9(17-6)12-8(13)5-16-3-2-11/h4H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyVKWMFHLHRAXOEZ-UHFFFAOYSA-N
XLogP1.95
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
CID 63615175
5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
CID 63172490
2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxamide
CID 84560852
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
2-(carbamoylamino)-5-methylthiophene-3-carboxylic acid
CID 63617341
methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 84560589
2-(methoxycarbonylamino)-5-methylthiophene-3-carboxylic acid
CID 63617172
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 63616145
2-(3-cyclopentylpropanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63614356
2-[3-(4-fluorophenyl)propanoylamino]-5-methylthiophene-3-carboxylic acid
CID 63614206

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid (CID 55249535) is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)CSCC#N)s1.
What is the InChIKey of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
The InChIKey is VKWMFHLHRAXOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-6-4-7(10(14)15)9(17-6)12-8(13)5-16-3-2-11/h4H,3,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid?
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid has a molecular weight of 270.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 55249535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).