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

C24H26ClIN2O2S — CID 67585507

IUPAC3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccc(OC)c(I)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=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
InChIKeyYSMSQPVHLQJHRZ-UHFFFAOYSA-N
MW568.91 g/mol
LogP6.34
Rot. Bonds6

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 Name3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID67585507
Molecular FormulaC24H26ClIN2O2S
Molecular Weight568.91 g/mol
Exact Mass568.04
IUPAC Name3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccc(OC)c(I)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=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
InChIKeyYSMSQPVHLQJHRZ-UHFFFAOYSA-N
XLogP6.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).