tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

C38H44ClN3O5S — CID 59683478

About tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683478) has the molecular formula C38H44ClN3O5S and a molecular weight of 690.31 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
• PubChem CID: 59683478
• Molecular Formula: C38H44ClN3O5S
• Molecular Weight: 690.31 g/mol
• Exact Mass: 689.27
• IUPAC Name: tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
• SMILES: COc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H44ClN3O5S/c1-38(2,3)47-37(45)41(6)28-17-19-29(20-18-28)42(36(44)34-33(39)30-10-8-9-11-32(30)48-34)23-27-22-26(16-21-31(27)46-7)24-12-14-25(15-13-24)35(43)40(4)5/h8-16,21-22,28-29H,17-20,23H2,1-7H3
• InChIKey: UYEWFCZRZKAGFW-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.31
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (CID 59683478) is tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

The InChIKey is UYEWFCZRZKAGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O5S/c1-38(2,3)47-37(45)41(6)28-17-19-29(20-18-28)42(36(44)34-33(39)30-10-8-9-11-32(30)48-34)23-27-22-26(16-21-31(27)46-7)24-12-14-25(15-13-24)35(43)40(4)5/h8-16,21-22,28-29H,17-20,23H2,1-7H3.

What are the key properties of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?

tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 690.31 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).