5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

C38H33ClN6O4S — CID 11115194

About 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (PubChem CID 11115194) has the molecular formula C38H33ClN6O4S and a molecular weight of 705.24 g/mol. Its IUPAC name is 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
• PubChem CID: 11115194
• Molecular Formula: C38H33ClN6O4S
• Molecular Weight: 705.24 g/mol
• Exact Mass: 704.20
• IUPAC Name: 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
• SMILES: COC1=C/C(=C(\N/N=C2\C=CC(=O)C(OC)=C2)Nc2sc3c(c2C#N)C=C(/C=C\c2c(C)nn(-c4ccccc4)c2Cl)CC3(C)C)C=CC1=O
• InChI: InChI=1S/C38H33ClN6O4S/c1-22-27(35(39)45(44-22)26-9-7-6-8-10-26)14-11-23-17-28-29(21-40)37(50-34(28)38(2,3)20-23)41-36(24-12-15-30(46)32(18-24)48-4)43-42-25-13-16-31(47)33(19-25)49-5/h6-19,41,43H,20H2,1-5H3/b14-11-,36-24-,42-25+
• InChIKey: KCVLQBZRJDFUAK-LSXYWXONSA-N
• XLogP: 7.45
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.24
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (CID 11115194) is 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is COC1=C/C(=C(\N/N=C2\C=CC(=O)C(OC)=C2)Nc2sc3c(c2C#N)C=C(/C=C\c2c(C)nn(-c4ccccc4)c2Cl)CC3(C)C)C=CC1=O.

What is the InChIKey of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

The InChIKey is KCVLQBZRJDFUAK-LSXYWXONSA-N. The full InChI is InChI=1S/C38H33ClN6O4S/c1-22-27(35(39)45(44-22)26-9-7-6-8-10-26)14-11-23-17-28-29(21-40)37(50-34(28)38(2,3)20-23)41-36(24-12-15-30(46)32(18-24)48-4)43-42-25-13-16-31(47)33(19-25)49-5/h6-19,41,43H,20H2,1-5H3/b14-11-,36-24-,42-25+.

What are the key properties of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?

5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 705.24 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 11115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).