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

C23H24ClNO2S — CID 66597324

IUPAC2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C23H24ClNO2S/c1-3-6-17(23(26)27)19-13(2)25-22-21(16-7-4-5-8-18(16)28-22)20(19)14-9-11-15(24)12-10-14/h9-12,17H,3-8H2,1-2H3,(H,26,27)
InChIKeyMFPYBIOEWILXBZ-UHFFFAOYSA-N
MW413.97 g/mol
LogP6.77
Rot. Bonds5

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

2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid (PubChem CID 66597324) has the molecular formula C23H24ClNO2S and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
PubChem CID66597324
Molecular FormulaC23H24ClNO2S
Molecular Weight413.97 g/mol
Exact Mass413.12
IUPAC Name2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C23H24ClNO2S/c1-3-6-17(23(26)27)19-13(2)25-22-21(16-7-4-5-8-18(16)28-22)20(19)14-9-11-15(24)12-10-14/h9-12,17H,3-8H2,1-2H3,(H,26,27)
InChIKeyMFPYBIOEWILXBZ-UHFFFAOYSA-N
XLogP6.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Fentiazac
CID 28871
2-[2-(4-Chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 2763924
2-(2-((4-Chlorophenyl)(phenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11495838
2-(2-Benzhydryl-4-(4-chlorophenyl)thiazol-5-yl)acetic acid
CID 11517351
2-(4-(4-Chlorophenyl)-2-((4-chlorophenyl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 11590561
2-(2-(Biphenyl-2-ylmethyl)-4-(4-chlorophenyl)thiazol-5-yl)acetic acid
CID 46229805
2-(4-(4-Chlorophenyl)-2-(1-phenylpropyl)thiazol-5-yl)acetic acid
CID 46229937
2-(2-(1-Acetyl-4-phenylpiperidin-4-yl)-4-(4-chlorophenyl)thiazol-5-yl)acetic acid
CID 46229939
2-(4-(4-Chlorophenyl)-2-(1,2-diphenylethyl)thiazol-5-yl)acetic acid
CID 46230093
2-(4-(4-Chlorophenyl)-2-(cyclohexyl(phenyl)methyl)thiazol-5-yl)acetic acid
CID 46230147
2-(4-(4-Chlorophenyl)-2-((4-fluorophenyl)(phenyl)methyl)thiazol-5-yl)acetic acid
CID 46230148
2-(4-(4-Chlorophenyl)-2-(phenyl(pyridin-2-yl)methyl)thiazol-5-yl)acetic acid
CID 46230187

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid (CID 66597324) is 2-[4-(4-chlorophenyl)-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-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-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-c1ccc(Cl)cc1)CCCC3.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
The InChIKey is MFPYBIOEWILXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO2S/c1-3-6-17(23(26)27)19-13(2)25-22-21(16-7-4-5-8-18(16)28-22)20(19)14-9-11-15(24)12-10-14/h9-12,17H,3-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid?
2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid has a molecular weight of 413.97 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid is sourced from PubChem (CID 66597324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).