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

C13H15F3N2O5S2 — CID 95214237

IUPAC2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)sc2c1CCNC2
InChIInChI=1S/C13H15F3N2O5S2/c14-13(15,16)9-6-18(3-4-23-9)25(21,22)12-10(11(19)20)7-1-2-17-5-8(7)24-12/h9,17H,1-6H2,(H,19,20)/t9-/m0/s1
InChIKeyPRKDLMFFTAVUQB-VIFPVBQESA-N
MW400.40 g/mol
LogP1.04
Rot. Bonds3

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

2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 95214237) has the molecular formula C13H15F3N2O5S2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID95214237
Molecular FormulaC13H15F3N2O5S2
Molecular Weight400.40 g/mol
Exact Mass400.04
IUPAC Name2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)sc2c1CCNC2
InChIInChI=1S/C13H15F3N2O5S2/c14-13(15,16)9-6-18(3-4-23-9)25(21,22)12-10(11(19)20)7-1-2-17-5-8(7)24-12/h9,17H,1-6H2,(H,19,20)/t9-/m0/s1
InChIKeyPRKDLMFFTAVUQB-VIFPVBQESA-N
XLogP1.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 95214237) is 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)c1c(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)sc2c1CCNC2.
What is the InChIKey of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is PRKDLMFFTAVUQB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O5S2/c14-13(15,16)9-6-18(3-4-23-9)25(21,22)12-10(11(19)20)7-1-2-17-5-8(7)24-12/h9,17H,1-6H2,(H,19,20)/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 95214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).