(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

C31H28N4O3S — CID 126236406

About (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126236406) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126236406
• Molecular Formula: C31H28N4O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.19
• IUPAC Name: (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: Cc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C31H28N4O3S/c1-22-19-25(20-26(21-32)31(36)33-18-6-9-24-7-4-3-5-8-24)23(2)34(22)27-10-14-29(15-11-27)39-30-16-12-28(13-17-30)35(37)38/h3-5,7-8,10-17,19-20H,6,9,18H2,1-2H3,(H,33,36)/b26-20-
• InChIKey: CLNGQDTVHNPNSL-QOMWVZHYSA-N
• XLogP: 6.81
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (CID 126236406) is (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is CLNGQDTVHNPNSL-QOMWVZHYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-22-19-25(20-26(21-32)31(36)33-18-6-9-24-7-4-3-5-8-24)23(2)34(22)27-10-14-29(15-11-27)39-30-16-12-28(13-17-30)35(37)38/h3-5,7-8,10-17,19-20H,6,9,18H2,1-2H3,(H,33,36)/b26-20-.

What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?

(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 536.66 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126236406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).