3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C24H26ClIN2O2S — CID 67585507

About 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 67585507) has the molecular formula C24H26ClIN2O2S and a molecular weight of 568.91 g/mol. Its IUPAC name is 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 67585507
• Molecular Formula: C24H26ClIN2O2S
• Molecular Weight: 568.91 g/mol
• Exact Mass: 568.04
• IUPAC Name: 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2ccc(OC)c(I)c2)C(=O)c2sc3ccccc3c2Cl)CC1
• InChI: InChI=1S/C24H26ClIN2O2S/c1-27-16-8-10-17(11-9-16)28(14-15-7-12-20(30-2)19(26)13-15)24(29)23-22(25)18-5-3-4-6-21(18)31-23/h3-7,12-13,16-17,27H,8-11,14H2,1-2H3
• InChIKey: YSMSQPVHLQJHRZ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.91
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 67585507) is 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2ccc(OC)c(I)c2)C(=O)c2sc3ccccc3c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is YSMSQPVHLQJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClIN2O2S/c1-27-16-8-10-17(11-9-16)28(14-15-7-12-20(30-2)19(26)13-15)24(29)23-22(25)18-5-3-4-6-21(18)31-23/h3-7,12-13,16-17,27H,8-11,14H2,1-2H3.

What are the key properties of 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 568.91 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 67585507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).