N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide

C21H17N3O4S — CID 2979185

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 2979185) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 2979185
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1
• InChI: InChI=1S/C21H17N3O4S/c1-12-6-7-13-15(11-22)21(29-19(13)10-12)23-20(25)18-9-8-17(28-18)14-4-2-3-5-16(14)24(26)27/h2-5,8-9,12H,6-7,10H2,1H3,(H,23,25)
• InChIKey: GTIADOLMKWPGTP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide (CID 2979185) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide is CC1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1.

What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is GTIADOLMKWPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-12-6-7-13-15(11-22)21(29-19(13)10-12)23-20(25)18-9-8-17(28-18)14-4-2-3-5-16(14)24(26)27/h2-5,8-9,12H,6-7,10H2,1H3,(H,23,25).

What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide?

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 2979185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).