(E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C27H25N3O2S2 — CID 18909136

About (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18909136) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• PubChem CID: 18909136
• Molecular Formula: C27H25N3O2S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.14
• IUPAC Name: (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• SMILES: CC1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)/C=C/c4ccccc4)c3)c2C#N)C1
• InChI: InChI=1S/C27H25N3O2S2/c1-18-10-12-22-23(16-28)27(34-24(22)14-18)30-26(32)17-33-21-9-5-8-20(15-21)29-25(31)13-11-19-6-3-2-4-7-19/h2-9,11,13,15,18H,10,12,14,17H2,1H3,(H,29,31)(H,30,32)/b13-11+
• InChIKey: BLGSOSICOHUOJE-ACCUITESSA-N
• XLogP: 6.13
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18909136) is (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is CC1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)/C=C/c4ccccc4)c3)c2C#N)C1.

What is the InChIKey of (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The InChIKey is BLGSOSICOHUOJE-ACCUITESSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c1-18-10-12-22-23(16-28)27(34-24(22)14-18)30-26(32)17-33-21-9-5-8-20(15-21)29-25(31)13-11-19-6-3-2-4-7-19/h2-9,11,13,15,18H,10,12,14,17H2,1H3,(H,29,31)(H,30,32)/b13-11+.

What are the key properties of (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

(E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 487.65 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18909136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).