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

C16H24N2O4S2 — CID 56757590

IUPAC2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCC(C)C1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1
InChIInChI=1S/C16H24N2O4S2/c1-10(2)11-4-7-18(8-5-11)24(21,22)16-14(15(19)20)12-3-6-17-9-13(12)23-16/h10-11,17H,3-9H2,1-2H3,(H,19,20)
InChIKeySBCIHYNCVPTWIM-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.15
Rot. Bonds4

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

2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56757590) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56757590
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Name2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESCC(C)C1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1
InChIInChI=1S/C16H24N2O4S2/c1-10(2)11-4-7-18(8-5-11)24(21,22)16-14(15(19)20)12-3-6-17-9-13(12)23-16/h10-11,17H,3-9H2,1-2H3,(H,19,20)
InChIKeySBCIHYNCVPTWIM-UHFFFAOYSA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56757590) is 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is CC(C)C1CCN(S(=O)(=O)c2sc3c(c2C(=O)O)CCNC3)CC1.
What is the InChIKey of 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is SBCIHYNCVPTWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-10(2)11-4-7-18(8-5-11)24(21,22)16-14(15(19)20)12-3-6-17-9-13(12)23-16/h10-11,17H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperidin-1-yl)sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56757590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).