N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C30H33ClF3N5O2S — CID 23107974

About N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 23107974) has the molecular formula C30H33ClF3N5O2S and a molecular weight of 620.14 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• PubChem CID: 23107974
• Molecular Formula: C30H33ClF3N5O2S
• Molecular Weight: 620.14 g/mol
• Exact Mass: 619.20
• IUPAC Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
• SMILES: CCN(CC)CCNCc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC3)c1
• InChI: InChI=1S/C30H33ClF3N5O2S/c1-3-39(4-2)14-13-35-17-19-7-5-8-21(15-19)27(40)37-29-26(22-9-6-10-25(22)42-29)28(41)38-36-18-20-11-12-24(31)23(16-20)30(32,33)34/h5,7-8,11-12,15-16,18,35H,3-4,6,9-10,13-14,17H2,1-2H3,(H,37,40)(H,38,41)/b36-18+
• InChIKey: GLAVUPKDQMWXHF-IZYHBKOJSA-N
• XLogP: 6.36
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.14
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 23107974) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

What is the SMILES notation for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The canonical SMILES for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCN(CC)CCNCc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC3)c1.

What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

The InChIKey is GLAVUPKDQMWXHF-IZYHBKOJSA-N. The full InChI is InChI=1S/C30H33ClF3N5O2S/c1-3-39(4-2)14-13-35-17-19-7-5-8-21(15-19)27(40)37-29-26(22-9-6-10-25(22)42-29)28(41)38-36-18-20-11-12-24(31)23(16-20)30(32,33)34/h5,7-8,11-12,15-16,18,35H,3-4,6,9-10,13-14,17H2,1-2H3,(H,37,40)(H,38,41)/b36-18+.

What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 620.14 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 23107974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).