methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H21Cl2NO3S — CID 92949865

About methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92949865) has the molecular formula C25H21Cl2NO3S and a molecular weight of 486.42 g/mol. Its IUPAC name is methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 92949865
• Molecular Formula: C25H21Cl2NO3S
• Molecular Weight: 486.42 g/mol
• Exact Mass: 485.06
• IUPAC Name: methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C\c2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](c1ccccc1)C2
• InChI: InChI=1S/C25H21Cl2NO3S/c1-31-25(30)23-18-10-9-17(16-5-3-2-4-6-16)14-21(18)32-24(23)28-22(29)12-8-15-7-11-19(26)20(27)13-15/h2-8,11-13,17H,9-10,14H2,1H3,(H,28,29)/b12-8-/t17-/m1/s1
• InChIKey: GFSHILHTGTXODB-SAYIFAPPSA-N
• XLogP: 6.77
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	6.77
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 methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92949865) is methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C\c2ccc(Cl)c(Cl)c2)sc2c1CC[C@@H](c1ccccc1)C2.

What is the InChIKey of methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GFSHILHTGTXODB-SAYIFAPPSA-N. The full InChI is InChI=1S/C25H21Cl2NO3S/c1-31-25(30)23-18-10-9-17(16-5-3-2-4-6-16)14-21(18)32-24(23)28-22(29)12-8-15-7-11-19(26)20(27)13-15/h2-8,11-13,17H,9-10,14H2,1H3,(H,28,29)/b12-8-/t17-/m1/s1.

What are the key properties of methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 486.42 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92949865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).