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

C34H37ClF2N4O4S — CID 59683462

IUPACtert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H37ClF2N4O4S/c1-34(2,3)45-33(43)40(4)22-8-10-23(11-9-22)41(32(42)31-29(35)28-24(36)12-13-25(37)30(28)46-31)18-21-16-19(6-14-26(21)44-5)20-7-15-27(38)39-17-20/h6-7,12-17,22-23H,8-11,18H2,1-5H3,(H2,38,39)
InChIKeyKUZWJPGGRFZDIK-UHFFFAOYSA-N
MW671.21 g/mol
LogP8.31
Rot. Bonds7

About 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

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 (PubChem CID 59683462) has the molecular formula C34H37ClF2N4O4S and a molecular weight of 671.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
PubChem CID59683462
Molecular FormulaC34H37ClF2N4O4S
Molecular Weight671.21 g/mol
Exact Mass670.22
IUPAC Nametert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H37ClF2N4O4S/c1-34(2,3)45-33(43)40(4)22-8-10-23(11-9-22)41(32(42)31-29(35)28-24(36)12-13-25(37)30(28)46-31)18-21-16-19(6-14-26(21)44-5)20-7-15-27(38)39-17-20/h6-7,12-17,22-23H,8-11,18H2,1-5H3,(H2,38,39)
InChIKeyKUZWJPGGRFZDIK-UHFFFAOYSA-N
XLogP8.31
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.21
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(N)nc2)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-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is KUZWJPGGRFZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF2N4O4S/c1-34(2,3)45-33(43)40(4)22-8-10-23(11-9-22)41(32(42)31-29(35)28-24(36)12-13-25(37)30(28)46-31)18-21-16-19(6-14-26(21)44-5)20-7-15-27(38)39-17-20/h6-7,12-17,22-23H,8-11,18H2,1-5H3,(H2,38,39).
What are the key properties of tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate?
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 has a molecular weight of 671.21 g/mol, XLogP of 8.31, 7 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-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59683462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).