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

C35H38Cl2N2O4S — CID 59683615

IUPACtert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(Cl)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H38Cl2N2O4S/c1-35(2,3)43-34(41)38(4)26-15-17-27(18-16-26)39(33(40)32-31(37)28-8-6-7-9-30(28)44-32)21-24-20-23(12-19-29(24)42-5)22-10-13-25(36)14-11-22/h6-14,19-20,26-27H,15-18,21H2,1-5H3
InChIKeyIELNRHGNRJUNPZ-UHFFFAOYSA-N
MW653.67 g/mol
LogP9.70
Rot. Bonds7

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

tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683615) has the molecular formula C35H38Cl2N2O4S and a molecular weight of 653.67 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683615
Molecular FormulaC35H38Cl2N2O4S
Molecular Weight653.67 g/mol
Exact Mass652.19
IUPAC Nametert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(Cl)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H38Cl2N2O4S/c1-35(2,3)43-34(41)38(4)26-15-17-27(18-16-26)39(33(40)32-31(37)28-8-6-7-9-30(28)44-32)21-24-20-23(12-19-29(24)42-5)22-10-13-25(36)14-11-22/h6-14,19-20,26-27H,15-18,21H2,1-5H3
InChIKeyIELNRHGNRJUNPZ-UHFFFAOYSA-N
XLogP9.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683609
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683564
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
3-chloro-N-(4-ethylcyclohexyl)-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88949667
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683532
tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
CID 59683462
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[4-(methylsulfonylmethylamino)phenyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 91275274
[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]methylcarbamic acid
CID 69232963
3-chloro-N-cyclohexyl-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 71097366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (CID 59683615) is tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-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-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(Cl)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-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is IELNRHGNRJUNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N2O4S/c1-35(2,3)43-34(41)38(4)26-15-17-27(18-16-26)39(33(40)32-31(37)28-8-6-7-9-30(28)44-32)21-24-20-23(12-19-29(24)42-5)22-10-13-25(36)14-11-22/h6-14,19-20,26-27H,15-18,21H2,1-5H3.
What are the key properties of tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 653.67 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).