3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid

C14H19N3O3S — CID 62826667

IUPAC3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc2c(C)nn(C)c2s1
InChIInChI=1S/C14H19N3O3S/c1-5-17(7-8(2)14(19)20)12(18)11-6-10-9(3)15-16(4)13(10)21-11/h6,8H,5,7H2,1-4H3,(H,19,20)
InChIKeyDXVFFSARFRVWTP-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.13
Rot. Bonds5

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

3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 62826667) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
PubChem CID62826667
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc2c(C)nn(C)c2s1
InChIInChI=1S/C14H19N3O3S/c1-5-17(7-8(2)14(19)20)12(18)11-6-10-9(3)15-16(4)13(10)21-11/h6,8H,5,7H2,1-4H3,(H,19,20)
InChIKeyDXVFFSARFRVWTP-UHFFFAOYSA-N
XLogP2.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid (CID 62826667) is 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cc2c(C)nn(C)c2s1.
What is the InChIKey of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is DXVFFSARFRVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-5-17(7-8(2)14(19)20)12(18)11-6-10-9(3)15-16(4)13(10)21-11/h6,8H,5,7H2,1-4H3,(H,19,20).
What are the key properties of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid?
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62826667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).