2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid

C14H19N3O3S — CID 79813521

IUPAC2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)O
InChIInChI=1S/C14H19N3O3S/c1-5-14(6-2,13(19)20)15-11(18)10-7-9-8(3)16-17(4)12(9)21-10/h7H,5-6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyXXBJJAPVUDRCHQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.32
Rot. Bonds5

About 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid

2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid (PubChem CID 79813521) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid
PubChem CID79813521
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)O
InChIInChI=1S/C14H19N3O3S/c1-5-14(6-2,13(19)20)15-11(18)10-7-9-8(3)16-17(4)12(9)21-10/h7H,5-6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyXXBJJAPVUDRCHQ-UHFFFAOYSA-N
XLogP2.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-methylbutanoic acid
CID 79792816
N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60706910
N,1,3-trimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60708571
N-(1,1-diphenylethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 56522692
(2R)-2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoic acid
CID 54990433
N-[1-[3-(aminomethyl)pentan-3-ylamino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119572119
4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
CID 43241773
2-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
CID 119199736
N,N-diethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60708120
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
CID 119171583
N-(3,5-dimethylphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51304581
1,3-dimethyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51309233

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid (CID 79813521) is 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid?
The InChIKey is XXBJJAPVUDRCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-5-14(6-2,13(19)20)15-11(18)10-7-9-8(3)16-17(4)12(9)21-10/h7H,5-6H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid?
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79813521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).