(6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H20Cl2N2O3S — CID 26020833

About (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26020833) has the molecular formula C23H20Cl2N2O3S and a molecular weight of 475.40 g/mol. Its IUPAC name is (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26020833
• Molecular Formula: C23H20Cl2N2O3S
• Molecular Weight: 475.40 g/mol
• Exact Mass: 474.06
• IUPAC Name: (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C(N)=O)C1
• InChI: InChI=1S/C23H20Cl2N2O3S/c1-12-2-5-17-19(8-12)31-23(21(17)22(26)29)27-20(28)7-4-16-3-6-18(30-16)13-9-14(24)11-15(25)10-13/h3-4,6-7,9-12H,2,5,8H2,1H3,(H2,26,29)(H,27,28)/b7-4+/t12-/m1/s1
• InChIKey: LGRYKWKMLBBVIU-RPTYSRGTSA-N
• XLogP: 6.19
• TPSA: 85.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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 (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26020833) is (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

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

What is the InChIKey of (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LGRYKWKMLBBVIU-RPTYSRGTSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S/c1-12-2-5-17-19(8-12)31-23(21(17)22(26)29)27-20(28)7-4-16-3-6-18(30-16)13-9-14(24)11-15(25)10-13/h3-4,6-7,9-12H,2,5,8H2,1H3,(H2,26,29)(H,27,28)/b7-4+/t12-/m1/s1.

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

(6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 475.40 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26020833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).