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

C27H24FNO2S2 — CID 10695984

IUPACbenzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCSc1ccc(-c2cc(CN(C)C(=O)OCc3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FNO2S2/c1-29(27(30)31-18-19-6-4-3-5-7-19)17-24-16-25(20-10-14-23(32-2)15-11-20)26(33-24)21-8-12-22(28)13-9-21/h3-16H,17-18H2,1-2H3
InChIKeyQKEXDMPBKGZKMR-UHFFFAOYSA-N
MW477.63 g/mol
LogP7.71
Rot. Bonds7

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

benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 10695984) has the molecular formula C27H24FNO2S2 and a molecular weight of 477.63 g/mol. Its IUPAC name is benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID10695984
Molecular FormulaC27H24FNO2S2
Molecular Weight477.63 g/mol
Exact Mass477.12
IUPAC Namebenzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCSc1ccc(-c2cc(CN(C)C(=O)OCc3ccccc3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FNO2S2/c1-29(27(30)31-18-19-6-4-3-5-7-19)17-24-16-25(20-10-14-23(32-2)15-11-20)26(33-24)21-8-12-22(28)13-9-21/h3-16H,17-18H2,1-2H3
InChIKeyQKEXDMPBKGZKMR-UHFFFAOYSA-N
XLogP7.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate (CID 10695984) is benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate is CSc1ccc(-c2cc(CN(C)C(=O)OCc3ccccc3)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is QKEXDMPBKGZKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO2S2/c1-29(27(30)31-18-19-6-4-3-5-7-19)17-24-16-25(20-10-14-23(32-2)15-11-20)26(33-24)21-8-12-22(28)13-9-21/h3-16H,17-18H2,1-2H3.
What are the key properties of benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate?
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 477.63 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 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]-N-methylcarbamate is sourced from PubChem (CID 10695984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).