2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

C13H17N3O3S — CID 63228223

IUPAC2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N(C)C(C)CC#N)c(C(=O)O)c1C
InChIInChI=1S/C13H17N3O3S/c1-7(5-6-14)16(4)13(19)15-11-10(12(17)18)8(2)9(3)20-11/h7H,5H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyKNEADMQLQKEXHM-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.83
Rot. Bonds4

About 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63228223) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63228223
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N(C)C(C)CC#N)c(C(=O)O)c1C
InChIInChI=1S/C13H17N3O3S/c1-7(5-6-14)16(4)13(19)15-11-10(12(17)18)8(2)9(3)20-11/h7H,5H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyKNEADMQLQKEXHM-UHFFFAOYSA-N
XLogP2.83
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114046
2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114662
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
2-[[2-[acetyl(methyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 43356725
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114068
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (CID 63228223) is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)N(C)C(C)CC#N)c(C(=O)O)c1C.
What is the InChIKey of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is KNEADMQLQKEXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7(5-6-14)16(4)13(19)15-11-10(12(17)18)8(2)9(3)20-11/h7H,5H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63228223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).