2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid

C24H25NO4S — CID 66597323

About 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid

2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid (PubChem CID 66597323) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
• PubChem CID: 66597323
• Molecular Formula: C24H25NO4S
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.15
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
• SMILES: CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1)OCO2)CCCC3
• InChI: InChI=1S/C24H25NO4S/c1-3-6-16(24(26)27)20-13(2)25-23-22(15-7-4-5-8-19(15)30-23)21(20)14-9-10-17-18(11-14)29-12-28-17/h9-11,16H,3-8,12H2,1-2H3,(H,26,27)
• InChIKey: GBHSAHKMCAYTJQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid (CID 66597323) is 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc2c(c1)OCO2)CCCC3.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?

The InChIKey is GBHSAHKMCAYTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-3-6-16(24(26)27)20-13(2)25-23-22(15-7-4-5-8-19(15)30-23)21(20)14-9-10-17-18(11-14)29-12-28-17/h9-11,16H,3-8,12H2,1-2H3,(H,26,27).

What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?

2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid has a molecular weight of 423.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid is sourced from PubChem (CID 66597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).