tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate

C35H40ClFN4O4S — CID 143669584

IUPACtert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(CC1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C35H40ClFN4O4S/c1-35(2,3)45-34(43)40(4)25-13-9-21(10-14-25)19-41(33(42)32-31(36)30-26(37)7-6-8-28(30)46-32)20-24-17-22(11-15-27(24)44-5)23-12-16-29(38)39-18-23/h6-8,11-12,15-18,21,25H,9-10,13-14,19-20H2,1-5H3,(H2,38,39)
InChIKeyQPIHXLNTTOZDOP-UHFFFAOYSA-N
MW667.25 g/mol
LogP8.41
Rot. Bonds8

About tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate (PubChem CID 143669584) has the molecular formula C35H40ClFN4O4S and a molecular weight of 667.25 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate
PubChem CID143669584
Molecular FormulaC35H40ClFN4O4S
Molecular Weight667.25 g/mol
Exact Mass666.24
IUPAC Nametert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(CC1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C35H40ClFN4O4S/c1-35(2,3)45-34(43)40(4)25-13-9-21(10-14-25)19-41(33(42)32-31(36)30-26(37)7-6-8-28(30)46-32)20-24-17-22(11-15-27(24)44-5)23-12-16-29(38)39-18-23/h6-8,11-12,15-18,21,25H,9-10,13-14,19-20H2,1-5H3,(H2,38,39)
InChIKeyQPIHXLNTTOZDOP-UHFFFAOYSA-N
XLogP8.41
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.25
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

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
3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670264
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
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-[(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-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683564
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-cyclohexyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669990
3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954396
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670390
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-isocyanophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate (CID 143669584) is tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(N)nc2)cc1CN(CC1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is QPIHXLNTTOZDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN4O4S/c1-35(2,3)45-34(43)40(4)25-13-9-21(10-14-25)19-41(33(42)32-31(36)30-26(37)7-6-8-28(30)46-32)20-24-17-22(11-15-27(24)44-5)23-12-16-29(38)39-18-23/h6-8,11-12,15-18,21,25H,9-10,13-14,19-20H2,1-5H3,(H2,38,39).
What are the key properties of tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 667.25 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 143669584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).