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

C34H38ClFN4O4S — CID 59766938

IUPACtert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H38ClFN4O4S/c1-34(2,3)44-33(42)39(4)23-11-13-24(14-12-23)40(32(41)31-30(35)29-25(36)7-6-8-27(29)45-31)19-22-17-20(9-15-26(22)43-5)21-10-16-28(37)38-18-21/h6-10,15-18,23-24H,11-14,19H2,1-5H3,(H2,37,38)
InChIKeyWXIJAAGIMBGBDG-UHFFFAOYSA-N
MW653.22 g/mol
LogP8.17
Rot. Bonds7

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

tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate (PubChem CID 59766938) has the molecular formula C34H38ClFN4O4S and a molecular weight of 653.22 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]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]cyclohexyl]-N-methylcarbamate
PubChem CID59766938
Molecular FormulaC34H38ClFN4O4S
Molecular Weight653.22 g/mol
Exact Mass652.23
IUPAC Nametert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2cccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H38ClFN4O4S/c1-34(2,3)44-33(42)39(4)23-11-13-24(14-12-23)40(32(41)31-30(35)29-25(36)7-6-8-27(29)45-31)19-22-17-20(9-15-26(22)43-5)21-10-16-28(37)38-18-21/h6-10,15-18,23-24H,11-14,19H2,1-5H3,(H2,37,38)
InChIKeyWXIJAAGIMBGBDG-UHFFFAOYSA-N
XLogP8.17
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-fluoro-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-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate (CID 59766938) is tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-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-fluoro-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-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate is COc1ccc(-c2ccc(N)nc2)cc1CN(C(=O)c1sc2cccc(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-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is WXIJAAGIMBGBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN4O4S/c1-34(2,3)44-33(42)39(4)23-11-13-24(14-12-23)40(32(41)31-30(35)29-25(36)7-6-8-27(29)45-31)19-22-17-20(9-15-26(22)43-5)21-10-16-28(37)38-18-21/h6-10,15-18,23-24H,11-14,19H2,1-5H3,(H2,37,38).
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]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 653.22 g/mol, XLogP of 8.17, 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-fluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 59766938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).