methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H31N3O3S — CID 98088979

About methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98088979) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98088979
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(-n2c(C)cc(/C=C(/C#N)C(=O)NC3CCCCC3)c2C)sc2c1CCCC2
• InChI: InChI=1S/C26H31N3O3S/c1-16-13-18(14-19(15-27)24(30)28-20-9-5-4-6-10-20)17(2)29(16)25-23(26(31)32-3)21-11-7-8-12-22(21)33-25/h13-14,20H,4-12H2,1-3H3,(H,28,30)/b19-14-
• InChIKey: VUOHSPNYBJDVHE-RGEXLXHISA-N
• XLogP: 5.18
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98088979) is methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(-n2c(C)cc(/C=C(/C#N)C(=O)NC3CCCCC3)c2C)sc2c1CCCC2.

What is the InChIKey of methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is VUOHSPNYBJDVHE-RGEXLXHISA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-16-13-18(14-19(15-27)24(30)28-20-9-5-4-6-10-20)17(2)29(16)25-23(26(31)32-3)21-11-7-8-12-22(21)33-25/h13-14,20H,4-12H2,1-3H3,(H,28,30)/b19-14-.

What are the key properties of methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98088979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).