(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C23H18Cl2N2O2S — CID 40836862

About (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 40836862) has the molecular formula C23H18Cl2N2O2S and a molecular weight of 457.38 g/mol. Its IUPAC name is (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 40836862
• Molecular Formula: C23H18Cl2N2O2S
• Molecular Weight: 457.38 g/mol
• Exact Mass: 456.05
• IUPAC Name: (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1
• InChI: InChI=1S/C23H18Cl2N2O2S/c1-13-2-5-18-19(12-26)23(30-21(18)8-13)27-22(28)7-4-17-3-6-20(29-17)14-9-15(24)11-16(25)10-14/h3-4,6-7,9-11,13H,2,5,8H2,1H3,(H,27,28)/b7-4+/t13-/m0/s1
• InChIKey: UOVZNGLBUPOYCR-LVDDQXARSA-N
• XLogP: 6.96
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.38
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 40836862) is (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1.

What is the InChIKey of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is UOVZNGLBUPOYCR-LVDDQXARSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S/c1-13-2-5-18-19(12-26)23(30-21(18)8-13)27-22(28)7-4-17-3-6-20(29-17)14-9-15(24)11-16(25)10-14/h3-4,6-7,9-11,13H,2,5,8H2,1H3,(H,27,28)/b7-4+/t13-/m0/s1.

What are the key properties of (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 457.38 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 40836862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).