3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide

C28H34FN5O2S — CID 23107670

About 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide

3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide (PubChem CID 23107670) has the molecular formula C28H34FN5O2S and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide
• PubChem CID: 23107670
• Molecular Formula: C28H34FN5O2S
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide
• SMILES: CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2c(C)csc2C(=O)N/N=C/c2cccc(F)c2)c1
• InChI: InChI=1S/C28H34FN5O2S/c1-5-34(6-2)14-13-33(4)18-22-10-7-11-23(15-22)27(35)31-25-20(3)19-37-26(25)28(36)32-30-17-21-9-8-12-24(29)16-21/h7-12,15-17,19H,5-6,13-14,18H2,1-4H3,(H,31,35)(H,32,36)/b30-17+
• InChIKey: YJBFVJSILZPSFP-OCSSWDANSA-N
• XLogP: 4.99
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide?

The IUPAC name of 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide (CID 23107670) is 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide.

What is the SMILES notation for 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide?

The canonical SMILES for 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2c(C)csc2C(=O)N/N=C/c2cccc(F)c2)c1.

What is the InChIKey of 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide?

The InChIKey is YJBFVJSILZPSFP-OCSSWDANSA-N. The full InChI is InChI=1S/C28H34FN5O2S/c1-5-34(6-2)14-13-33(4)18-22-10-7-11-23(15-22)27(35)31-25-20(3)19-37-26(25)28(36)32-30-17-21-9-8-12-24(29)16-21/h7-12,15-17,19H,5-6,13-14,18H2,1-4H3,(H,31,35)(H,32,36)/b30-17+.

What are the key properties of 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide?

3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 23107670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).