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

C28H26FNO2S2 — CID 23372734

IUPACbenzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
SMILESCCN(Cc1cc(-c2ccc(SC)cc2)c(-c2ccc(F)cc2)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H26FNO2S2/c1-3-30(28(31)32-19-20-7-5-4-6-8-20)18-25-17-26(21-11-15-24(33-2)16-12-21)27(34-25)22-9-13-23(29)14-10-22/h4-17H,3,18-19H2,1-2H3
InChIKeyYNIYJHVWFULXKB-UHFFFAOYSA-N
MW491.65 g/mol
LogP8.10
Rot. Bonds8

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

benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate (PubChem CID 23372734) has the molecular formula C28H26FNO2S2 and a molecular weight of 491.65 g/mol. Its IUPAC name is benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
PubChem CID23372734
Molecular FormulaC28H26FNO2S2
Molecular Weight491.65 g/mol
Exact Mass491.14
IUPAC Namebenzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
SMILESCCN(Cc1cc(-c2ccc(SC)cc2)c(-c2ccc(F)cc2)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H26FNO2S2/c1-3-30(28(31)32-19-20-7-5-4-6-8-20)18-25-17-26(21-11-15-24(33-2)16-12-21)27(34-25)22-9-13-23(29)14-10-22/h4-17H,3,18-19H2,1-2H3
InChIKeyYNIYJHVWFULXKB-UHFFFAOYSA-N
XLogP8.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R,3S)-4-methylene-2-(thiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453127
(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate
CID 6735826
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
CID 10623975
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
CID 10695984
Benzyl 4-(3-fluoro-4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 22622304
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109150
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109213
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109436
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109560
6-Allyl-3-((s)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one
CID 58109578
(6R)-3-[(1S)-1-[4-(3,5-dimethylthiophen-2-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 58485299
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-(thiophen-2-yl)-1,3-oxazinan-2-one
CID 59532367

Frequently Asked Questions

What is the IUPAC name of benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate (CID 23372734) is benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate is CCN(Cc1cc(-c2ccc(SC)cc2)c(-c2ccc(F)cc2)s1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
The InChIKey is YNIYJHVWFULXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO2S2/c1-3-30(28(31)32-19-20-7-5-4-6-8-20)18-25-17-26(21-11-15-24(33-2)16-12-21)27(34-25)22-9-13-23(29)14-10-22/h4-17H,3,18-19H2,1-2H3.
What are the key properties of benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate?
benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate has a molecular weight of 491.65 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 23372734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).