N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C24H24Cl2N2O3S — CID 26020831

About N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 26020831) has the molecular formula C24H24Cl2N2O3S and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 26020831
• Molecular Formula: C24H24Cl2N2O3S
• Molecular Weight: 491.44 g/mol
• Exact Mass: 490.09
• IUPAC Name: N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1
• InChI: InChI=1S/C24H24Cl2N2O3S/c1-24(2,3)13-5-6-14-19(11-13)32-23(20(14)21(27)29)28-22(30)18-9-8-17(31-18)12-4-7-15(25)16(26)10-12/h4,7-10,13H,5-6,11H2,1-3H3,(H2,27,29)(H,28,30)/t13-/m1/s1
• InChIKey: HJFHPHKFXMUCID-CYBMUJFWSA-N
• XLogP: 6.82
• TPSA: 85.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 26020831) is N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c2C(N)=O)C1.

What is the InChIKey of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is HJFHPHKFXMUCID-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S/c1-24(2,3)13-5-6-14-19(11-13)32-23(20(14)21(27)29)28-22(30)18-9-8-17(31-18)12-4-7-15(25)16(26)10-12/h4,7-10,13H,5-6,11H2,1-3H3,(H2,27,29)(H,28,30)/t13-/m1/s1.

What are the key properties of N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 26020831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).