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

C23H26N2O3S — CID 67890963

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

3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (PubChem CID 67890963) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-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-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol
• PubChem CID: 67890963
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: 3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-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(OC)nc1)CCCC3
• InChI: InChI=1S/C23H26N2O3S/c1-5-28-22(14(3)26)19-13(2)25-23-21(16-8-6-7-9-17(16)29-23)20(19)15-10-11-18(27-4)24-12-15/h10-12,22,26H,3,5-9H2,1-2,4H3
• InChIKey: WTZHGXXFQJFBMY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 64.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(6-methoxy-3-pyridinyl)-2-methyl-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-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol (CID 67890963) is 3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-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-[4-(6-methoxy-3-pyridinyl)-2-methyl-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-[4-(6-methoxy-3-pyridinyl)-2-methyl-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(OC)nc1)CCCC3.

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

The InChIKey is WTZHGXXFQJFBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-5-28-22(14(3)26)19-13(2)25-23-21(16-8-6-7-9-17(16)29-23)20(19)15-10-11-18(27-4)24-12-15/h10-12,22,26H,3,5-9H2,1-2,4H3.

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

3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol has a molecular weight of 410.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-3-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 67890963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).