3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide

C34H38ClN3O3S — CID 163675493

IUPAC3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(CN(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C34H38ClN3O3S/c1-36-27-16-9-22(10-17-27)20-38(34(40)32-31(35)28-7-5-6-8-30(28)42-32)21-26-19-25(15-18-29(26)41-4)23-11-13-24(14-12-23)33(39)37(2)3/h5-8,11-15,18-19,22,27,36H,9-10,16-17,20-21H2,1-4H3
InChIKeyJGIAOTFTYPWNAS-UHFFFAOYSA-N
MW604.22 g/mol
LogP7.35
Rot. Bonds9

About 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 163675493) has the molecular formula C34H38ClN3O3S and a molecular weight of 604.22 g/mol. Its IUPAC name is 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID163675493
Molecular FormulaC34H38ClN3O3S
Molecular Weight604.22 g/mol
Exact Mass603.23
IUPAC Name3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(CN(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C34H38ClN3O3S/c1-36-27-16-9-22(10-17-27)20-38(34(40)32-31(35)28-7-5-6-8-30(28)42-32)21-26-19-25(15-18-29(26)41-4)23-11-13-24(14-12-23)33(39)37(2)3/h5-8,11-15,18-19,22,27,36H,9-10,16-17,20-21H2,1-4H3
InChIKeyJGIAOTFTYPWNAS-UHFFFAOYSA-N
XLogP7.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.22
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide (CID 163675493) is 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(CN(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JGIAOTFTYPWNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O3S/c1-36-27-16-9-22(10-17-27)20-38(34(40)32-31(35)28-7-5-6-8-30(28)42-32)21-26-19-25(15-18-29(26)41-4)23-11-13-24(14-12-23)33(39)37(2)3/h5-8,11-15,18-19,22,27,36H,9-10,16-17,20-21H2,1-4H3.
What are the key properties of 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 604.22 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[[4-(methylamino)cyclohexyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 163675493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).