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

C15H22N2O5S2 — CID 56753279

IUPAC2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCCC1(O)CCCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)C1
InChIInChI=1S/C15H22N2O5S2/c1-2-15(20)5-3-7-17(9-15)24(21,22)14-12(13(18)19)10-4-6-16-8-11(10)23-14/h16,20H,2-9H2,1H3,(H,18,19)
InChIKeyWEUSMPFSSLIAAG-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.02
Rot. Bonds4

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

2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56753279) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56753279
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCCC1(O)CCCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)C1
InChIInChI=1S/C15H22N2O5S2/c1-2-15(20)5-3-7-17(9-15)24(21,22)14-12(13(18)19)10-4-6-16-8-11(10)23-14/h16,20H,2-9H2,1H3,(H,18,19)
InChIKeyWEUSMPFSSLIAAG-UHFFFAOYSA-N
XLogP1.02
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56753279) is 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is CCC1(O)CCCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)C1.
What is the InChIKey of 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is WEUSMPFSSLIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-2-15(20)5-3-7-17(9-15)24(21,22)14-12(13(18)19)10-4-6-16-8-11(10)23-14/h16,20H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56753279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).