benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate

C26H22FNO2S2 — CID 10623975

IUPACbenzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
SMILESCSc1ccc(-c2cc(CNC(=O)OCc3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO2S2/c1-31-22-13-9-19(10-14-22)24-15-23(32-25(24)20-7-11-21(27)12-8-20)16-28-26(29)30-17-18-5-3-2-4-6-18/h2-15H,16-17H2,1H3,(H,28,29)
InChIKeyOWSUAMZLUNDHJZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP7.37
Rot. Bonds7

About benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate

benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate (PubChem CID 10623975) has the molecular formula C26H22FNO2S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
PubChem CID10623975
Molecular FormulaC26H22FNO2S2
Molecular Weight463.60 g/mol
Exact Mass463.11
IUPAC Namebenzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
SMILESCSc1ccc(-c2cc(CNC(=O)OCc3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO2S2/c1-31-22-13-9-19(10-14-22)24-15-23(32-25(24)20-7-11-21(27)12-8-20)16-28-26(29)30-17-18-5-3-2-4-6-18/h2-15H,16-17H2,1H3,(H,28,29)
InChIKeyOWSUAMZLUNDHJZ-UHFFFAOYSA-N
XLogP7.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl [(S)-2-(p-fluorophenylsulfonyl)-2-(2-thienyl)ethyl]carbamate
CID 41193351
1-(2-Methyl-5-(4-(benzylcarbarylmethyl)phenyl)-3-thienyl)-2-(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene
CID 101569777
Benzyl (2-oxo-2-((2-(thiophen-3-yl)benzyl)amino)ethyl)carbamate
CID 76149297
(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate
CID 6735826
benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate
CID 10163558
benzyl N-[[2-[3-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]phenyl]methyl]carbamate
CID 10184994
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
CID 10695984
benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
CID 23372734
thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 141082992
[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate
CID 143124558
[2-[5-(1-aminoethyl)thiophen-2-yl]-6-fluorophenyl]methyl N-methylcarbamate
CID 156495962
Tert-butyl-[1-[5-[3-fluoro-2-(methylcarbamoyloxymethyl)phenyl]thiophen-2-yl]ethylamino]-oxidosulfanium
CID 173951926

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate (CID 10623975) is benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate is CSc1ccc(-c2cc(CNC(=O)OCc3ccccc3)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
The InChIKey is OWSUAMZLUNDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2S2/c1-31-22-13-9-19(10-14-22)24-15-23(32-25(24)20-7-11-21(27)12-8-20)16-28-26(29)30-17-18-5-3-2-4-6-18/h2-15H,16-17H2,1H3,(H,28,29).
What are the key properties of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate has a molecular weight of 463.60 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 10623975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).