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

C13H15N3O3S — CID 79264269

IUPAC2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc2c(C)nn(C)c2s1
InChIInChI=1S/C13H15N3O3S/c1-4-5-16(7-11(17)18)12(19)10-6-9-8(2)14-15(3)13(9)20-10/h4,6H,1,5,7H2,2-3H3,(H,17,18)
InChIKeyRDAMGMFEICSIHC-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.66
Rot. Bonds5

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

2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79264269) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79264269
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc2c(C)nn(C)c2s1
InChIInChI=1S/C13H15N3O3S/c1-4-5-16(7-11(17)18)12(19)10-6-9-8(2)14-15(3)13(9)20-10/h4,6H,1,5,7H2,2-3H3,(H,17,18)
InChIKeyRDAMGMFEICSIHC-UHFFFAOYSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2776541
[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl](morpholino)methanone
CID 1471458
N,3-dimethyl-N,1-diphenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 747859
1-Methyl-3-trifluoromethyl-1H-thieno[2,3-C]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide
CID 6852193
(4-methylpiperazino)[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]methanone
CID 3707797
1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 43237179
1-cyclohexyl-N-[(3R)-3-(dimethylcarbamoyl)cyclopentyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57697914
N-(4-aminocyclohexyl)-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57698059
N-(4-acetamidocyclohexyl)-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57698085
1-cyclohexyl-3-methyl-N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 57698128
1-cyclohexyl-N-[4-[2-hydroxyethyl(methyl)carbamoyl]cyclohexyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57698214
1-cyclohexyl-N-[(3S)-3-(dimethylcarbamoyl)cyclopentyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57698255

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid (CID 79264269) is 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(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)-prop-2-enylamino]acetic acid?
The InChIKey is RDAMGMFEICSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-4-5-16(7-11(17)18)12(19)10-6-9-8(2)14-15(3)13(9)20-10/h4,6H,1,5,7H2,2-3H3,(H,17,18).
What are the key properties of 2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid?
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.66, 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)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).