8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid

C23H30ClNO2S — CID 56971386

IUPAC8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid
SMILESCC(C)(CCCCCC(c1ccccc1Cl)N1CCc2sccc2C1)C(=O)O
InChIInChI=1S/C23H30ClNO2S/c1-23(2,22(26)27)13-7-3-4-10-20(18-8-5-6-9-19(18)24)25-14-11-21-17(16-25)12-15-28-21/h5-6,8-9,12,15,20H,3-4,7,10-11,13-14,16H2,1-2H3,(H,26,27)
InChIKeyHPHVLGXUNOPBQC-UHFFFAOYSA-N
MW420.02 g/mol
LogP6.56
Rot. Bonds9

About 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid

8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid (PubChem CID 56971386) has the molecular formula C23H30ClNO2S and a molecular weight of 420.02 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid
PubChem CID56971386
Molecular FormulaC23H30ClNO2S
Molecular Weight420.02 g/mol
Exact Mass419.17
IUPAC Name8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid
SMILESCC(C)(CCCCCC(c1ccccc1Cl)N1CCc2sccc2C1)C(=O)O
InChIInChI=1S/C23H30ClNO2S/c1-23(2,22(26)27)13-7-3-4-10-20(18-8-5-6-9-19(18)24)25-14-11-21-17(16-25)12-15-28-21/h5-6,8-9,12,15,20H,3-4,7,10-11,13-14,16H2,1-2H3,(H,26,27)
InChIKeyHPHVLGXUNOPBQC-UHFFFAOYSA-N
XLogP6.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid?
The IUPAC name of 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid (CID 56971386) is 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid is CC(C)(CCCCCC(c1ccccc1Cl)N1CCc2sccc2C1)C(=O)O.
What is the InChIKey of 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid?
The InChIKey is HPHVLGXUNOPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2S/c1-23(2,22(26)27)13-7-3-4-10-20(18-8-5-6-9-19(18)24)25-14-11-21-17(16-25)12-15-28-21/h5-6,8-9,12,15,20H,3-4,7,10-11,13-14,16H2,1-2H3,(H,26,27).
What are the key properties of 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid?
8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid has a molecular weight of 420.02 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyloctanoic acid is sourced from PubChem (CID 56971386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).