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

C24H21ClN2O2S — CID 51571114

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide (PubChem CID 51571114) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
• PubChem CID: 51571114
• Molecular Formula: C24H21ClN2O2S
• Molecular Weight: 436.96 g/mol
• Exact Mass: 436.10
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)o2)cc1Cl
• InChI: InChI=1S/C24H21ClN2O2S/c1-14-3-8-18-19(13-26)24(30-22(18)11-14)27-23(28)10-7-17-6-9-21(29-17)16-5-4-15(2)20(25)12-16/h4-7,9-10,12,14H,3,8,11H2,1-2H3,(H,27,28)/b10-7+/t14-/m0/s1
• InChIKey: KQPHNWHORPJHBX-RNVIBTMRSA-N
• XLogP: 6.62
• 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	436.96
LogP ≤ 5	6.62
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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide (CID 51571114) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)o2)cc1Cl.

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

The InChIKey is KQPHNWHORPJHBX-RNVIBTMRSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-14-3-8-18-19(13-26)24(30-22(18)11-14)27-23(28)10-7-17-6-9-21(29-17)16-5-4-15(2)20(25)12-16/h4-7,9-10,12,14H,3,8,11H2,1-2H3,(H,27,28)/b10-7+/t14-/m0/s1.

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide has a molecular weight of 436.96 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 51571114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).