2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide

C35H25N5O3S — CID 4644289

About 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide (PubChem CID 4644289) has the molecular formula C35H25N5O3S and a molecular weight of 595.68 g/mol. Its IUPAC name is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide
• PubChem CID: 4644289
• Molecular Formula: C35H25N5O3S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.17
• IUPAC Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C35H25N5O3S/c36-21-26(34(41)38-35-30(22-37)29-13-7-8-14-32(29)44-35)19-25-20-31(23-9-3-1-4-10-23)39(33(25)24-11-5-2-6-12-24)27-15-17-28(18-16-27)40(42)43/h1-6,9-12,15-20H,7-8,13-14H2,(H,38,41)
• InChIKey: MLKSBTZDIIJNTP-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 124.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide (CID 4644289) is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide is N#CC(=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide?

The InChIKey is MLKSBTZDIIJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5O3S/c36-21-26(34(41)38-35-30(22-37)29-13-7-8-14-32(29)44-35)19-25-20-31(23-9-3-1-4-10-23)39(33(25)24-11-5-2-6-12-24)27-15-17-28(18-16-27)40(42)43/h1-6,9-12,15-20H,7-8,13-14H2,(H,38,41).

What are the key properties of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide?

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide has a molecular weight of 595.68 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 4644289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).