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

C15H22N2O5S2 — CID 56742826

IUPAC2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOCC1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1
InChIInChI=1S/C15H22N2O5S2/c1-22-9-10-3-6-17(7-4-10)24(20,21)15-13(14(18)19)11-2-5-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
InChIKeyLGDIHBKBFLQCCY-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.14
Rot. Bonds5

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

2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56742826) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56742826
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOCC1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1
InChIInChI=1S/C15H22N2O5S2/c1-22-9-10-3-6-17(7-4-10)24(20,21)15-13(14(18)19)11-2-5-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
InChIKeyLGDIHBKBFLQCCY-UHFFFAOYSA-N
XLogP1.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56742826) is 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is COCC1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1.
What is the InChIKey of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is LGDIHBKBFLQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-22-9-10-3-6-17(7-4-10)24(20,21)15-13(14(18)19)11-2-5-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[4-(methoxymethyl)piperidin-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 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56742826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).