3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid

C14H17N3O3S — CID 43171271

IUPAC3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)Cc2c(C)nn(C)c2C)sc1C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-7-5-12(21-13(7)14(19)20)15-11(18)6-10-8(2)16-17(4)9(10)3/h5H,6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyJYAFNFZOPHFXOJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.29
Rot. Bonds4

About 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid

3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43171271) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43171271
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)Cc2c(C)nn(C)c2C)sc1C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-7-5-12(21-13(7)14(19)20)15-11(18)6-10-8(2)16-17(4)9(10)3/h5H,6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyJYAFNFZOPHFXOJ-UHFFFAOYSA-N
XLogP2.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid (CID 43171271) is 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)Cc2c(C)nn(C)c2C)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is JYAFNFZOPHFXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-7-5-12(21-13(7)14(19)20)15-11(18)6-10-8(2)16-17(4)9(10)3/h5H,6H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid?
3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).