2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C24H28N2O3S — CID 130399009

IUPAC2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCCN(c2ccc(C#N)cc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C24H28N2O3S/c1-24(2)9-8-20-18(12-24)21(23(27)28)22(30-20)17-11-15(13-25)6-7-19(17)26-10-4-5-16(14-26)29-3/h6-7,11,16H,4-5,8-10,12,14H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyBOIWLTOMMQGFJP-MRXNPFEDSA-N
MW424.57 g/mol
LogP5.12
Rot. Bonds4

About 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399009) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399009
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCCN(c2ccc(C#N)cc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C24H28N2O3S/c1-24(2)9-8-20-18(12-24)21(23(27)28)22(30-20)17-11-15(13-25)6-7-19(17)26-10-4-5-16(14-26)29-3/h6-7,11,16H,4-5,8-10,12,14H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyBOIWLTOMMQGFJP-MRXNPFEDSA-N
XLogP5.12
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399009) is 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CO[C@@H]1CCCN(c2ccc(C#N)cc2-c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is BOIWLTOMMQGFJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-24(2)9-8-20-18(12-24)21(23(27)28)22(30-20)17-11-15(13-25)6-7-19(17)26-10-4-5-16(14-26)29-3/h6-7,11,16H,4-5,8-10,12,14H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 424.57 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[(3R)-3-methoxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).