tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate

C21H30FNO2S — CID 71057370

IUPACtert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate
SMILESCCCC(CC(C)N(C)C(=O)OC(C)(C)C)c1csc2cc(F)ccc12
InChIInChI=1S/C21H30FNO2S/c1-7-8-15(11-14(2)23(6)20(24)25-21(3,4)5)18-13-26-19-12-16(22)9-10-17(18)19/h9-10,12-15H,7-8,11H2,1-6H3
InChIKeyPANVYXHXOKTHKB-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate

tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate (PubChem CID 71057370) has the molecular formula C21H30FNO2S and a molecular weight of 379.54 g/mol. Its IUPAC name is tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate
PubChem CID71057370
Molecular FormulaC21H30FNO2S
Molecular Weight379.54 g/mol
Exact Mass379.20
IUPAC Nametert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate
SMILESCCCC(CC(C)N(C)C(=O)OC(C)(C)C)c1csc2cc(F)ccc12
InChIInChI=1S/C21H30FNO2S/c1-7-8-15(11-14(2)23(6)20(24)25-21(3,4)5)18-13-26-19-12-16(22)9-10-17(18)19/h9-10,12-15H,7-8,11H2,1-6H3
InChIKeyPANVYXHXOKTHKB-UHFFFAOYSA-N
XLogP6.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate (CID 71057370) is tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate is CCCC(CC(C)N(C)C(=O)OC(C)(C)C)c1csc2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate?
The InChIKey is PANVYXHXOKTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO2S/c1-7-8-15(11-14(2)23(6)20(24)25-21(3,4)5)18-13-26-19-12-16(22)9-10-17(18)19/h9-10,12-15H,7-8,11H2,1-6H3.
What are the key properties of tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate has a molecular weight of 379.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-fluoro-1-benzothiophen-3-yl)heptan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 71057370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).