6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C27H23N3O5S — CID 69298776

About 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69298776) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 69298776
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
• SMILES: COCOc1ccccc1-c1cc(C2(C)C=CC=CC2C(=O)O)c(C#N)c(NC(=O)c2cccs2)n1
• InChI: InChI=1S/C27H23N3O5S/c1-27(12-6-5-9-19(27)26(32)33)20-14-21(17-8-3-4-10-22(17)35-16-34-2)29-24(18(20)15-28)30-25(31)23-11-7-13-36-23/h3-14,19H,16H2,1-2H3,(H,32,33)(H,29,30,31)
• InChIKey: RRHQEEVIZPHTMH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 69298776) is 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is COCOc1ccccc1-c1cc(C2(C)C=CC=CC2C(=O)O)c(C#N)c(NC(=O)c2cccs2)n1.

What is the InChIKey of 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is RRHQEEVIZPHTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-27(12-6-5-9-19(27)26(32)33)20-14-21(17-8-3-4-10-22(17)35-16-34-2)29-24(18(20)15-28)30-25(31)23-11-7-13-36-23/h3-14,19H,16H2,1-2H3,(H,32,33)(H,29,30,31).

What are the key properties of 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-6-[2-(methoxymethoxy)phenyl]-2-(thiophene-2-carbonylamino)-4-pyridinyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69298776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).