3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

C13H13N3O3S — CID 43356599

IUPAC3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)/C=C/c2ccnn2C)sc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-8-7-11(20-12(8)13(18)19)15-10(17)4-3-9-5-6-14-16(9)2/h3-7H,1-2H3,(H,15,17)(H,18,19)/b4-3+
InChIKeyGKKROXDJRBVEIK-ONEGZZNKSA-N
MW291.33 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (PubChem CID 43356599) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
PubChem CID43356599
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)/C=C/c2ccnn2C)sc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-8-7-11(20-12(8)13(18)19)15-10(17)4-3-9-5-6-14-16(9)2/h3-7H,1-2H3,(H,15,17)(H,18,19)/b4-3+
InChIKeyGKKROXDJRBVEIK-ONEGZZNKSA-N
XLogP2.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356655
5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356654
5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
CID 76899890
(E)-3-(2-methylpyrazol-3-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
CID 78928294
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 103116399
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
5-(furan-3-carbonylamino)-3-methylthiophene-2-carboxylic acid
CID 16773361
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
CID 98831141
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
CID 43356652

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (CID 43356599) is 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)/C=C/c2ccnn2C)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is GKKROXDJRBVEIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-7-11(20-12(8)13(18)19)15-10(17)4-3-9-5-6-14-16(9)2/h3-7H,1-2H3,(H,15,17)(H,18,19)/b4-3+.
What are the key properties of 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43356599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).