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

C14H20N2O4S2 — CID 56747917

IUPAC2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](C)N1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C14H20N2O4S2/c1-8-3-4-9(2)16(8)22(19,20)14-12(13(17)18)10-5-6-15-7-11(10)21-14/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyYREBUYAIMWOEOA-DTORHVGOSA-N
MW344.46 g/mol
LogP1.65
Rot. Bonds3

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

2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56747917) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56747917
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESC[C@@H]1CC[C@H](C)N1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
InChIInChI=1S/C14H20N2O4S2/c1-8-3-4-9(2)16(8)22(19,20)14-12(13(17)18)10-5-6-15-7-11(10)21-14/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyYREBUYAIMWOEOA-DTORHVGOSA-N
XLogP1.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56747917) is 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is C[C@@H]1CC[C@H](C)N1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2.
What is the InChIKey of 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is YREBUYAIMWOEOA-DTORHVGOSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-8-3-4-9(2)16(8)22(19,20)14-12(13(17)18)10-5-6-15-7-11(10)21-14/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9+.
What are the key properties of 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56747917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).