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

C24H27NO2S — CID 66597260

IUPAC2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C24H27NO2S/c1-4-7-18(24(26)27)20-15(3)25-23-22(17-8-5-6-9-19(17)28-23)21(20)16-12-10-14(2)11-13-16/h10-13,18H,4-9H2,1-3H3,(H,26,27)
InChIKeyJATXLYLLMXHBMY-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.43
Rot. Bonds5

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

2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid (PubChem CID 66597260) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
PubChem CID66597260
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3
InChIInChI=1S/C24H27NO2S/c1-4-7-18(24(26)27)20-15(3)25-23-22(17-8-5-6-9-19(17)28-23)21(20)16-12-10-14(2)11-13-16/h10-13,18H,4-9H2,1-3H3,(H,26,27)
InChIKeyJATXLYLLMXHBMY-UHFFFAOYSA-N
XLogP6.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
The IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid (CID 66597260) is 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
The canonical SMILES for 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCC3.
What is the InChIKey of 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
The InChIKey is JATXLYLLMXHBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-4-7-18(24(26)27)20-15(3)25-23-22(17-8-5-6-9-19(17)28-23)21(20)16-12-10-14(2)11-13-16/h10-13,18H,4-9H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid has a molecular weight of 393.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid is sourced from PubChem (CID 66597260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).