3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid

C23H25NO2S — CID 118707991

IUPAC3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C2CCC(C)CC2)n1-c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C23H25NO2S/c1-15-8-11-17(12-9-15)19-13-10-16(2)24(19)20-14-21(27-22(20)23(25)26)18-6-4-3-5-7-18/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyFQDBJSDYPOIILY-UHFFFAOYSA-N
MW379.53 g/mol
LogP6.51
Rot. Bonds4

About 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 118707991) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID118707991
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C2CCC(C)CC2)n1-c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C23H25NO2S/c1-15-8-11-17(12-9-15)19-13-10-16(2)24(19)20-14-21(27-22(20)23(25)26)18-6-4-3-5-7-18/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyFQDBJSDYPOIILY-UHFFFAOYSA-N
XLogP6.51
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 118707991) is 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid is Cc1ccc(C2CCC(C)CC2)n1-c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is FQDBJSDYPOIILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-15-8-11-17(12-9-15)19-13-10-16(2)24(19)20-14-21(27-22(20)23(25)26)18-6-4-3-5-7-18/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 379.53 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 118707991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).