4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid

C13H18N2O3S2 — CID 63114068

IUPAC4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N(C)C2CCSC2)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3S2/c1-7-8(2)20-11(10(7)12(16)17)14-13(18)15(3)9-4-5-19-6-9/h9H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyKVSLZYHTNSZYFJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.03
Rot. Bonds3

About 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid (PubChem CID 63114068) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
PubChem CID63114068
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N(C)C2CCSC2)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3S2/c1-7-8(2)20-11(10(7)12(16)17)14-13(18)15(3)9-4-5-19-6-9/h9H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyKVSLZYHTNSZYFJ-UHFFFAOYSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[[methyl-(2-methyloxolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 82731124
4,5-dimethyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 63858985
3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 103428743
3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
CID 43469117
2-[[2-[acetyl(methyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 43356725
2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114662
1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea
CID 99796137
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63228223
(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 113353161
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid (CID 63114068) is 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)N(C)C2CCSC2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is KVSLZYHTNSZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-7-8(2)20-11(10(7)12(16)17)14-13(18)15(3)9-4-5-19-6-9/h9H,4-6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).