tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

C36H39ClF2N2O6S2 — CID 59683564

IUPACtert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H39ClF2N2O6S2/c1-36(2,3)47-35(43)40(4)24-10-12-25(13-11-24)41(34(42)33-31(37)30-27(38)16-17-28(39)32(30)48-33)20-23-19-22(9-18-29(23)46-5)21-7-14-26(15-8-21)49(6,44)45/h7-9,14-19,24-25H,10-13,20H2,1-6H3
InChIKeyKKOQCMJVPJTPLU-UHFFFAOYSA-N
MW733.30 g/mol
LogP8.73
Rot. Bonds8

About tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683564) has the molecular formula C36H39ClF2N2O6S2 and a molecular weight of 733.30 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683564
Molecular FormulaC36H39ClF2N2O6S2
Molecular Weight733.30 g/mol
Exact Mass732.19
IUPAC Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H39ClF2N2O6S2/c1-36(2,3)47-35(43)40(4)24-10-12-25(13-11-24)41(34(42)33-31(37)30-27(38)16-17-28(39)32(30)48-33)20-23-19-22(9-18-29(23)46-5)21-7-14-26(15-8-21)49(6,44)45/h7-9,14-19,24-25H,10-13,20H2,1-6H3
InChIKeyKKOQCMJVPJTPLU-UHFFFAOYSA-N
XLogP8.73
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.30
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid
CID 69232508
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
3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88947925
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-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683566
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-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 143670239
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
CID 69187609
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is KKOQCMJVPJTPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N2O6S2/c1-36(2,3)47-35(43)40(4)24-10-12-25(13-11-24)41(34(42)33-31(37)30-27(38)16-17-28(39)32(30)48-33)20-23-19-22(9-18-29(23)46-5)21-7-14-26(15-8-21)49(6,44)45/h7-9,14-19,24-25H,10-13,20H2,1-6H3.
What are the key properties of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 733.30 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).