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

C12H16N2O5S2 — CID 56760706

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)N2CC[C@H](O)C2)sc2c1CCNC2
InChIInChI=1S/C12H16N2O5S2/c15-7-2-4-14(6-7)21(18,19)12-10(11(16)17)8-1-3-13-5-9(8)20-12/h7,13,15H,1-6H2,(H,16,17)/t7-/m0/s1
InChIKeyNPQWXGGEXYGGSE-ZETCQYMHSA-N
MW332.40 g/mol
LogP-0.15
Rot. Bonds3

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

2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 56760706) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID56760706
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)N2CC[C@H](O)C2)sc2c1CCNC2
InChIInChI=1S/C12H16N2O5S2/c15-7-2-4-14(6-7)21(18,19)12-10(11(16)17)8-1-3-13-5-9(8)20-12/h7,13,15H,1-6H2,(H,16,17)/t7-/m0/s1
InChIKeyNPQWXGGEXYGGSE-ZETCQYMHSA-N
XLogP-0.15
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 56760706) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)c1c(S(=O)(=O)N2CC[C@H](O)C2)sc2c1CCNC2.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is NPQWXGGEXYGGSE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c15-7-2-4-14(6-7)21(18,19)12-10(11(16)17)8-1-3-13-5-9(8)20-12/h7,13,15H,1-6H2,(H,16,17)/t7-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56760706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).