2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid

C13H17N3O3S — CID 61008919

IUPAC2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc2c(C)nn(C)c2s1
InChIInChI=1S/C13H17N3O3S/c1-4-5-16(7-11(17)18)12(19)10-6-9-8(2)14-15(3)13(9)20-10/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyOYLLKKSNMKWSMG-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.88
Rot. Bonds5

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

2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid (PubChem CID 61008919) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid
PubChem CID61008919
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc2c(C)nn(C)c2s1
InChIInChI=1S/C13H17N3O3S/c1-4-5-16(7-11(17)18)12(19)10-6-9-8(2)14-15(3)13(9)20-10/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyOYLLKKSNMKWSMG-UHFFFAOYSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60708120
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid
CID 79264269
N,N-bis(2-hydroxyethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 61233617
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62826667
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 29426195
N-(2-hydroxyethyl)-3-methyl-1-phenyl-N-propylthieno[3,2-d]pyrazole-5-carboxamide
CID 110878541
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209745
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-N-pentylthieno[3,2-d]pyrazole-5-carboxamide
CID 55495175
N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60706910
1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide
CID 38676792
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60598745
N,1,3-trimethyl-N-(2-phenoxyethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51304910

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid (CID 61008919) is 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc2c(C)nn(C)c2s1.
What is the InChIKey of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid?
The InChIKey is OYLLKKSNMKWSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-4-5-16(7-11(17)18)12(19)10-6-9-8(2)14-15(3)13(9)20-10/h6H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid?
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-propylamino]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 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)-propylamino]acetic acid is sourced from PubChem (CID 61008919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).