[2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C33H41ClN2O3S — CID 44515589

About [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 44515589) has the molecular formula C33H41ClN2O3S and a molecular weight of 581.22 g/mol. Its IUPAC name is [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
• PubChem CID: 44515589
• Molecular Formula: C33H41ClN2O3S
• Molecular Weight: 581.22 g/mol
• Exact Mass: 580.25
• IUPAC Name: [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
• SMILES: COCCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CN(C2CCCCC2)C2CCCCC2)cc1
• InChI: InChI=1S/C33H41ClN2O3S/c1-38-20-21-39-28-18-14-24(15-19-28)32-29(30(33(35)40-32)31(37)23-12-16-25(34)17-13-23)22-36(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h12-19,26-27H,2-11,20-22,35H2,1H3
• InChIKey: CACHCMUDSVSMIX-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.22
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?

The IUPAC name of [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 44515589) is [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

What is the SMILES notation for [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?

The canonical SMILES for [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone is COCCOc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CN(C2CCCCC2)C2CCCCC2)cc1.

What is the InChIKey of [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?

The InChIKey is CACHCMUDSVSMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN2O3S/c1-38-20-21-39-28-18-14-24(15-19-28)32-29(30(33(35)40-32)31(37)23-12-16-25(34)17-13-23)22-36(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h12-19,26-27H,2-11,20-22,35H2,1H3.

What are the key properties of [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone?

[2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 581.22 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 44515589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).