2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C13H16N4O4S2 — CID 56702458

IUPAC2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCN(Cc1ccn[nH]1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C13H16N4O4S2/c1-17(7-8-2-5-15-16-8)23(20,21)13-11(12(18)19)9-3-4-14-6-10(9)22-13/h2,5,14H,3-4,6-7H2,1H3,(H,15,16)(H,18,19)
InChIKeyINUKRCSBILNFOT-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.64
Rot. Bonds5

About 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56702458) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56702458
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Name2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCN(Cc1ccn[nH]1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C13H16N4O4S2/c1-17(7-8-2-5-15-16-8)23(20,21)13-11(12(18)19)9-3-4-14-6-10(9)22-13/h2,5,14H,3-4,6-7H2,1H3,(H,15,16)(H,18,19)
InChIKeyINUKRCSBILNFOT-UHFFFAOYSA-N
XLogP0.64
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56702458) is 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is CN(Cc1ccn[nH]1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2.
What is the InChIKey of 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is INUKRCSBILNFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-17(7-8-2-5-15-16-8)23(20,21)13-11(12(18)19)9-3-4-14-6-10(9)22-13/h2,5,14H,3-4,6-7H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1H-pyrazol-5-ylmethyl)sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56702458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).