tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate

C17H19BrFNO2S2 — CID 68731177

IUPACtert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)22-16(21)20(4)10-13-9-14(18)15(24-13)23-12-7-5-6-11(19)8-12/h5-9H,10H2,1-4H3
InChIKeyVFZVQZCBAOSGAY-UHFFFAOYSA-N
MW432.38 g/mol
LogP6.17
Rot. Bonds4

About tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68731177) has the molecular formula C17H19BrFNO2S2 and a molecular weight of 432.38 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68731177
Molecular FormulaC17H19BrFNO2S2
Molecular Weight432.38 g/mol
Exact Mass431.00
IUPAC Nametert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)22-16(21)20(4)10-13-9-14(18)15(24-13)23-12-7-5-6-11(19)8-12/h5-9H,10H2,1-4H3
InChIKeyVFZVQZCBAOSGAY-UHFFFAOYSA-N
XLogP6.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68731177) is tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is VFZVQZCBAOSGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2S2/c1-17(2,3)22-16(21)20(4)10-13-9-14(18)15(24-13)23-12-7-5-6-11(19)8-12/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 432.38 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68731177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).