N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H33ClF3N5O3S — CID 66640541

About N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 66640541) has the molecular formula C31H33ClF3N5O3S and a molecular weight of 648.15 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 66640541
• Molecular Formula: C31H33ClF3N5O3S
• Molecular Weight: 648.15 g/mol
• Exact Mass: 647.19
• IUPAC Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1sc2c(c1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)CCCC2)c1cccc(CN2CCN(CCO)CC2)c1
• InChI: InChI=1S/C31H33ClF3N5O3S/c32-25-9-8-20(17-24(25)31(33,34)35)18-36-38-29(43)27-23-6-1-2-7-26(23)44-30(27)37-28(42)22-5-3-4-21(16-22)19-40-12-10-39(11-13-40)14-15-41/h3-5,8-9,16-18,41H,1-2,6-7,10-15,19H2,(H,37,42)(H,38,43)/b36-18-
• InChIKey: WYXWHPVJVFTMDF-VHFSBPNMSA-N
• XLogP: 5.43
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.15
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 66640541) is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)CCCC2)c1cccc(CN2CCN(CCO)CC2)c1.

What is the InChIKey of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is WYXWHPVJVFTMDF-VHFSBPNMSA-N. The full InChI is InChI=1S/C31H33ClF3N5O3S/c32-25-9-8-20(17-24(25)31(33,34)35)18-36-38-29(43)27-23-6-1-2-7-26(23)44-30(27)37-28(42)22-5-3-4-21(16-22)19-40-12-10-39(11-13-40)14-15-41/h3-5,8-9,16-18,41H,1-2,6-7,10-15,19H2,(H,37,42)(H,38,43)/b36-18-.

What are the key properties of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 648.15 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 66640541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).