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

C38H44ClN3O5S — CID 59683478

IUPACtert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=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
InChIKeyUYEWFCZRZKAGFW-UHFFFAOYSA-N
MW690.31 g/mol
LogP8.75
Rot. Bonds8

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 Nametert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683478
Molecular FormulaC38H44ClN3O5S
Molecular Weight690.31 g/mol
Exact Mass689.27
IUPAC Nametert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=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
InChIKeyUYEWFCZRZKAGFW-UHFFFAOYSA-N
XLogP8.75
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.31
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).