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

C37H42F2N2O5S2 — CID 143670239

IUPACtert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(S(C)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H42F2N2O5S2/c1-22-32-29(38)17-18-30(39)34(32)47-33(22)35(42)41(27-13-11-26(12-14-27)40(5)36(43)46-37(2,3)4)21-25-20-24(10-19-31(25)45-6)23-8-15-28(16-9-23)48(7)44/h8-10,15-20,26-27H,11-14,21H2,1-7H3
InChIKeyXQZBABMCOWIYOT-UHFFFAOYSA-N
MW696.88 g/mol
LogP8.72
Rot. Bonds8

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

tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 143670239) has the molecular formula C37H42F2N2O5S2 and a molecular weight of 696.88 g/mol. Its IUPAC name is tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID143670239
Molecular FormulaC37H42F2N2O5S2
Molecular Weight696.88 g/mol
Exact Mass696.25
IUPAC Nametert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(S(C)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H42F2N2O5S2/c1-22-32-29(38)17-18-30(39)34(32)47-33(22)35(42)41(27-13-11-26(12-14-27)40(5)36(43)46-37(2,3)4)21-25-20-24(10-19-31(25)45-6)23-8-15-28(16-9-23)48(7)44/h8-10,15-20,26-27H,11-14,21H2,1-7H3
InChIKeyXQZBABMCOWIYOT-UHFFFAOYSA-N
XLogP8.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]methyl]-3-methyl-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 143670250
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
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
N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670449
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid
CID 69232508
acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669710
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(S(C)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1C)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is XQZBABMCOWIYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N2O5S2/c1-22-32-29(38)17-18-30(39)34(32)47-33(22)35(42)41(27-13-11-26(12-14-27)40(5)36(43)46-37(2,3)4)21-25-20-24(10-19-31(25)45-6)23-8-15-28(16-9-23)48(7)44/h8-10,15-20,26-27H,11-14,21H2,1-7H3.
What are the key properties of tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 696.88 g/mol, XLogP of 8.72, 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-[(4,7-difluoro-3-methyl-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfinylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 143670239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).