4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid

C21H22N2O2S — CID 143040389

About 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid

4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid (PubChem CID 143040389) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid
• PubChem CID: 143040389
• Molecular Formula: C21H22N2O2S
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.14
• IUPAC Name: 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid
• SMILES: C/C=C\C(=C(/CC)SC)c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1
• InChI: InChI=1S/C21H22N2O2S/c1-5-7-17(18(6-2)26-4)14-8-10-15(11-9-14)19-16(12-22)13-23(3)20(19)21(24)25/h5,7-11,13H,6H2,1-4H3,(H,24,25)/b7-5-,18-17-
• InChIKey: QJNGSADBEXIWMY-RHRZDEJSSA-N
• XLogP: 5.32
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid?

The IUPAC name of 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid (CID 143040389) is 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid is C/C=C\C(=C(/CC)SC)c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1.

What is the InChIKey of 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid?

The InChIKey is QJNGSADBEXIWMY-RHRZDEJSSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-5-7-17(18(6-2)26-4)14-8-10-15(11-9-14)19-16(12-22)13-23(3)20(19)21(24)25/h5,7-11,13H,6H2,1-4H3,(H,24,25)/b7-5-,18-17-.

What are the key properties of 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid?

4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 366.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143040389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).