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

C36H36ClF2N3O4S — CID 59683532

IUPACtert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2cccc(C#N)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H36ClF2N3O4S/c1-36(2,3)46-35(44)41(4)25-10-12-26(13-11-25)42(34(43)33-31(37)30-27(38)14-15-28(39)32(30)47-33)20-24-18-23(9-16-29(24)45-5)22-8-6-7-21(17-22)19-40/h6-9,14-18,25-26H,10-13,20H2,1-5H3
InChIKeyYARZJPBGSLFGBP-UHFFFAOYSA-N
MW680.22 g/mol
LogP9.20
Rot. Bonds7

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

tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59683532) has the molecular formula C36H36ClF2N3O4S and a molecular weight of 680.22 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683532
Molecular FormulaC36H36ClF2N3O4S
Molecular Weight680.22 g/mol
Exact Mass679.21
IUPAC Nametert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2cccc(C#N)c2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H36ClF2N3O4S/c1-36(2,3)46-35(44)41(4)25-10-12-26(13-11-25)42(34(43)33-31(37)30-27(38)14-15-28(39)32(30)47-33)20-24-18-23(9-16-29(24)45-5)22-8-6-7-21(17-22)19-40/h6-9,14-18,25-26H,10-13,20H2,1-5H3
InChIKeyYARZJPBGSLFGBP-UHFFFAOYSA-N
XLogP9.20
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.22
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2cccc(C#N)c2)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)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is YARZJPBGSLFGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF2N3O4S/c1-36(2,3)46-35(44)41(4)25-10-12-26(13-11-25)42(34(43)33-31(37)30-27(38)14-15-28(39)32(30)47-33)20-24-18-23(9-16-29(24)45-5)22-8-6-7-21(17-22)19-40/h6-9,14-18,25-26H,10-13,20H2,1-5H3.
What are the key properties of tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 680.22 g/mol, XLogP of 9.20, 7 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-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).