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

C24H26FNO3S2 — CID 86644405

IUPACtert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCOc1cccc(Sc2sc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C24H26FNO3S2/c1-24(2,3)29-23(27)26(4)15-18-14-20(19-11-6-7-12-21(19)25)22(31-18)30-17-10-8-9-16(13-17)28-5/h6-14H,15H2,1-5H3
InChIKeyIRAVKWNOQLZAJL-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.08
Rot. Bonds6

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

tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 86644405) has the molecular formula C24H26FNO3S2 and a molecular weight of 459.61 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID86644405
Molecular FormulaC24H26FNO3S2
Molecular Weight459.61 g/mol
Exact Mass459.13
IUPAC Nametert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCOc1cccc(Sc2sc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C24H26FNO3S2/c1-24(2,3)29-23(27)26(4)15-18-14-20(19-11-6-7-12-21(19)25)22(31-18)30-17-10-8-9-16(13-17)28-5/h6-14H,15H2,1-5H3
InChIKeyIRAVKWNOQLZAJL-UHFFFAOYSA-N
XLogP7.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-but-2-enedioic acid;tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 172749499
tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 68726971
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68729933
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfanylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924743
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-methylcarbamate
CID 167348401
2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfinylphenoxy]acetic acid
CID 144626954
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
3,5-difluoro-4-(3-methoxyphenyl)sulfanylbenzaldehyde
CID 63802183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate (CID 86644405) is tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate is COc1cccc(Sc2sc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1.
What is the InChIKey of tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is IRAVKWNOQLZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3S2/c1-24(2,3)29-23(27)26(4)15-18-14-20(19-11-6-7-12-21(19)25)22(31-18)30-17-10-8-9-16(13-17)28-5/h6-14H,15H2,1-5H3.
What are the key properties of tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 459.61 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).