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

C24H27NO3S — CID 136999285

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

(1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (PubChem CID 136999285) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
• PubChem CID: 136999285
• Molecular Formula: C24H27NO3S
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.17
• IUPAC Name: (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
• SMILES: CCO[C@H](C(C)=O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1O)CCCC3
• InChI: InChI=1S/C24H27NO3S/c1-5-28-23(15(4)26)20-14(3)25-24-22(17-8-6-7-9-19(17)29-24)21(20)16-11-10-13(2)12-18(16)27/h10-12,23,27H,5-9H2,1-4H3/t23-/m1/s1
• InChIKey: YBTFXKBYONSVRL-HSZRJFAPSA-N
• XLogP: 5.83
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?

The IUPAC name of (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one (CID 136999285) is (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one.

What is the SMILES notation for (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?

The canonical SMILES for (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is CCO[C@H](C(C)=O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1O)CCCC3.

What is the InChIKey of (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one?

The InChIKey is YBTFXKBYONSVRL-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-5-28-23(15(4)26)20-14(3)25-24-22(17-8-6-7-9-19(17)29-24)21(20)16-11-10-13(2)12-18(16)27/h10-12,23,27H,5-9H2,1-4H3/t23-/m1/s1.

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

(1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one has a molecular weight of 409.55 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one is sourced from PubChem (CID 136999285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).