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

C13H16N4O4S — CID 119171583

IUPAC2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)NCC(=O)O)cc12
InChIInChI=1S/C13H16N4O4S/c1-6-8-4-9(22-13(8)17(3)16-6)12(21)15-7(2)11(20)14-5-10(18)19/h4,7H,5H2,1-3H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyCBAJSONMORGOLW-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.26
Rot. Bonds5

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

2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid (PubChem CID 119171583) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
PubChem CID119171583
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
SMILESCc1nn(C)c2sc(C(=O)NC(C)C(=O)NCC(=O)O)cc12
InChIInChI=1S/C13H16N4O4S/c1-6-8-4-9(22-13(8)17(3)16-6)12(21)15-7(2)11(20)14-5-10(18)19/h4,7H,5H2,1-3H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyCBAJSONMORGOLW-UHFFFAOYSA-N
XLogP0.26
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoic acid
CID 54990433
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119588852
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119212029
1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119394611
N-[1-[3-(aminomethyl)pentan-3-ylamino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119572119
1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176695
2-[1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 119178628
N-[1-[(1-amino-2-cyclopropylpropan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119576045
N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60706910
1,3-dimethyl-N-[(2R)-1-oxo-1-(2,2,3,3-tetramethylazetidin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 99813522
4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
CID 43241773
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119459657

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid (CID 119171583) is 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid is Cc1nn(C)c2sc(C(=O)NC(C)C(=O)NCC(=O)O)cc12.
What is the InChIKey of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid?
The InChIKey is CBAJSONMORGOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-6-8-4-9(22-13(8)17(3)16-6)12(21)15-7(2)11(20)14-5-10(18)19/h4,7H,5H2,1-3H3,(H,14,20)(H,15,21)(H,18,19).
What are the key properties of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid?
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid has a molecular weight of 324.36 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid is sourced from PubChem (CID 119171583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).