1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C25H30N2O3S — CID 67890949

About 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 67890949) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 67890949
• Molecular Formula: C25H30N2O3S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.20
• IUPAC Name: 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: COc1ccc(-c2c(C(OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1
• InChI: InChI=1S/C25H30N2O3S/c1-14-20(23(15(2)28)30-25(3,4)5)21(16-11-12-19(29-6)26-13-16)22-17-9-7-8-10-18(17)31-24(22)27-14/h11-13,23H,7-10H2,1-6H3
• InChIKey: BHSRTKCIMXAUKJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 67890949) is 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is COc1ccc(-c2c(C(OC(C)(C)C)C(C)=O)c(C)nc3sc4c(c23)CCCC4)cn1.

What is the InChIKey of 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is BHSRTKCIMXAUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-14-20(23(15(2)28)30-25(3,4)5)21(16-11-12-19(29-6)26-13-16)22-17-9-7-8-10-18(17)31-24(22)27-14/h11-13,23H,7-10H2,1-6H3.

What are the key properties of 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 438.59 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 67890949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).