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

C26H30FNO2S — CID 67890945

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

(1S)-1-[4-(2-fluoro-4-methylphenyl)-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 67890945) has the molecular formula C26H30FNO2S and a molecular weight of 439.60 g/mol. Its IUPAC name is (1S)-1-[4-(2-fluoro-4-methylphenyl)-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: (1S)-1-[4-(2-fluoro-4-methylphenyl)-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: 67890945
• Molecular Formula: C26H30FNO2S
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.20
• IUPAC Name: (1S)-1-[4-(2-fluoro-4-methylphenyl)-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: CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1F)CCCC3
• InChI: InChI=1S/C26H30FNO2S/c1-14-11-12-17(19(27)13-14)22-21(24(16(3)29)30-26(4,5)6)15(2)28-25-23(22)18-9-7-8-10-20(18)31-25/h11-13,24H,7-10H2,1-6H3/t24-/m1/s1
• InChIKey: ZBQCTXJDRHBVBR-XMMPIXPASA-N
• XLogP: 7.04
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 67890945) is (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1F)CCCC3.

What is the InChIKey of (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 ZBQCTXJDRHBVBR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30FNO2S/c1-14-11-12-17(19(27)13-14)22-21(24(16(3)29)30-26(4,5)6)15(2)28-25-23(22)18-9-7-8-10-20(18)31-25/h11-13,24H,7-10H2,1-6H3/t24-/m1/s1.

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

(1S)-1-[4-(2-fluoro-4-methylphenyl)-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 439.60 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(2-fluoro-4-methylphenyl)-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 67890945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).