tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate

C17H19FN2O2S — CID 142472655

IUPACtert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate
SMILESCc1cc(F)cc2c(CCNC(=O)OC(C)(C)C)c(C#N)sc12
InChIInChI=1S/C17H19FN2O2S/c1-10-7-11(18)8-13-12(14(9-19)23-15(10)13)5-6-20-16(21)22-17(2,3)4/h7-8H,5-6H2,1-4H3,(H,20,21)
InChIKeyYOUPOBJPUMHKRD-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate

tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate (PubChem CID 142472655) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate
PubChem CID142472655
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Nametert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate
SMILESCc1cc(F)cc2c(CCNC(=O)OC(C)(C)C)c(C#N)sc12
InChIInChI=1S/C17H19FN2O2S/c1-10-7-11(18)8-13-12(14(9-19)23-15(10)13)5-6-20-16(21)22-17(2,3)4/h7-8H,5-6H2,1-4H3,(H,20,21)
InChIKeyYOUPOBJPUMHKRD-UHFFFAOYSA-N
XLogP4.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(5-fluorobenzo[b]thiophen-2-yl)ethylcarbamate
CID 66803935
[2-(5-Fluoro-benzo[b]thiophen-3-yl)-ethyl]-carbamic acid ethyl ester
CID 89964025
2-(2-Cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
CID 135380242
tert-butyl N-[2-(7-fluoro-1-benzothiophen-5-yl)ethyl]carbamate
CID 142472771
tert-butyl N-[2-(4-fluoro-1-benzothiophen-5-yl)ethyl]carbamate
CID 142472947
tert-butyl N-[2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethyl]carbamate
CID 142472995
tert-butyl N-[2-(6-fluoro-1-benzothiophen-4-yl)ethyl]carbamate
CID 142473047
tert-butyl 5-(7-cyano-4-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176196945
tert-butyl 5-(7-cyano-5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176196960
tert-butyl N-[(3-cyano-1-benzothiophen-7-yl)methyl]-N-methylcarbamate
CID 20144472
Tert-butyl[(3-cyano-1-benzothiophene-7-yl)methyl]carbamate
CID 68241440
tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate
CID 71001578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate (CID 142472655) is tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate is Cc1cc(F)cc2c(CCNC(=O)OC(C)(C)C)c(C#N)sc12.
What is the InChIKey of tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
The InChIKey is YOUPOBJPUMHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-10-7-11(18)8-13-12(14(9-19)23-15(10)13)5-6-20-16(21)22-17(2,3)4/h7-8H,5-6H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethyl]carbamate is sourced from PubChem (CID 142472655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).