2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C16H16F2N2O4S2 — CID 95209586

IUPAC2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@@H](NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)c1cc(F)cc(F)c1
InChIInChI=1S/C16H16F2N2O4S2/c1-8(9-4-10(17)6-11(18)5-9)20-26(23,24)16-14(15(21)22)12-2-3-19-7-13(12)25-16/h4-6,8,19-20H,2-3,7H2,1H3,(H,21,22)/t8-/m1/s1
InChIKeyWBOQQTFITJLVHF-MRVPVSSYSA-N
MW402.44 g/mol
LogP2.41
Rot. Bonds5

About 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 95209586) has the molecular formula C16H16F2N2O4S2 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID95209586
Molecular FormulaC16H16F2N2O4S2
Molecular Weight402.44 g/mol
Exact Mass402.05
IUPAC Name2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@@H](NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)c1cc(F)cc(F)c1
InChIInChI=1S/C16H16F2N2O4S2/c1-8(9-4-10(17)6-11(18)5-9)20-26(23,24)16-14(15(21)22)12-2-3-19-7-13(12)25-16/h4-6,8,19-20H,2-3,7H2,1H3,(H,21,22)/t8-/m1/s1
InChIKeyWBOQQTFITJLVHF-MRVPVSSYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 95209586) is 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is C[C@@H](NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is WBOQQTFITJLVHF-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16F2N2O4S2/c1-8(9-4-10(17)6-11(18)5-9)20-26(23,24)16-14(15(21)22)12-2-3-19-7-13(12)25-16/h4-6,8,19-20H,2-3,7H2,1H3,(H,21,22)/t8-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 402.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3,5-difluorophenyl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 95209586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).