3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol

C23H23F3N2O2S — CID 67630431

About 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol

3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (PubChem CID 67630431) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• PubChem CID: 67630431
• Molecular Formula: C23H23F3N2O2S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• SMILES: C=C(O)C(OCC)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3
• InChI: InChI=1S/C23H23F3N2O2S/c1-4-30-21(13(3)29)18-12(2)28-22-20(15-7-5-6-8-16(15)31-22)19(18)14-9-10-17(27-11-14)23(24,25)26/h9-11,21,29H,3-8H2,1-2H3
• InChIKey: AITDXTSCSFWOEE-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The IUPAC name of 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (CID 67630431) is 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol.

What is the SMILES notation for 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The canonical SMILES for 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is C=C(O)C(OCC)c1c(C)nc2sc3c(c2c1-c1ccc(C(F)(F)F)nc1)CCCC3.

What is the InChIKey of 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

The InChIKey is AITDXTSCSFWOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-4-30-21(13(3)29)18-12(2)28-22-20(15-7-5-6-8-16(15)31-22)19(18)14-9-10-17(27-11-14)23(24,25)26/h9-11,21,29H,3-8H2,1-2H3.

What are the key properties of 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol?

3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol has a molecular weight of 448.51 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-3-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 67630431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).