2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C13H16F2N2O4S2 — CID 56701734

IUPAC2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)N2CCC(F)(F)CC2)sc2c1CCNC2
InChIInChI=1S/C13H16F2N2O4S2/c14-13(15)2-5-17(6-3-13)23(20,21)12-10(11(18)19)8-1-4-16-7-9(8)22-12/h16H,1-7H2,(H,18,19)
InChIKeyBZVRLUCBTASUGM-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.51
Rot. Bonds3

About 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56701734) has the molecular formula C13H16F2N2O4S2 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56701734
Molecular FormulaC13H16F2N2O4S2
Molecular Weight366.41 g/mol
Exact Mass366.05
IUPAC Name2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)N2CCC(F)(F)CC2)sc2c1CCNC2
InChIInChI=1S/C13H16F2N2O4S2/c14-13(15)2-5-17(6-3-13)23(20,21)12-10(11(18)19)8-1-4-16-7-9(8)22-12/h16H,1-7H2,(H,18,19)
InChIKeyBZVRLUCBTASUGM-UHFFFAOYSA-N
XLogP1.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56701734) is 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)c1c(S(=O)(=O)N2CCC(F)(F)CC2)sc2c1CCNC2.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is BZVRLUCBTASUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4S2/c14-13(15)2-5-17(6-3-13)23(20,21)12-10(11(18)19)8-1-4-16-7-9(8)22-12/h16H,1-7H2,(H,18,19).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56701734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).