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
SMILESCSC1=CC=C(C=C1)C2=C(SC(=C2)CNC(=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)F
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
LogP6.50
Rot. Bonds8

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
SMILESCSC1=CC=C(C=C1)C2=C(SC(=C2)CNC(=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)F
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
XLogP6.50
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity572

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]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 CSC1=CC=C(C=C1)C2=C(SC(=C2)CNC(=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)F.
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 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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).