(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate

C17H13F2NO2S — CID 6735826

IUPAC(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate
SMILESO=C(NCc1csc2ccccc12)OCc1c(F)cccc1F
InChIInChI=1S/C17H13F2NO2S/c18-14-5-3-6-15(19)13(14)9-22-17(21)20-8-11-10-23-16-7-2-1-4-12(11)16/h1-7,10H,8-9H2,(H,20,21)
InChIKeyCVSKSEMSAQUMFO-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.61
Rot. Bonds4

About (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate

(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate (PubChem CID 6735826) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate
PubChem CID6735826
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Name(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate
SMILESO=C(NCc1csc2ccccc12)OCc1c(F)cccc1F
InChIInChI=1S/C17H13F2NO2S/c18-14-5-3-6-15(19)13(14)9-22-17(21)20-8-11-10-23-16-7-2-1-4-12(11)16/h1-7,10H,8-9H2,(H,20,21)
InChIKeyCVSKSEMSAQUMFO-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate
CID 19003110
benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
CID 23372734
(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate
CID 66907289
(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-(fluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate
CID 68179991
thiophen-3-ylmethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 141082992
benzyl N-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 176347689
benzyl N-[(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
CID 176347769
benzyl N-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
CID 176348103
benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate
CID 134945459
4-fluoro-N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7669173

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
The IUPAC name of (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate (CID 6735826) is (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate.
What is the SMILES notation for (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
The canonical SMILES for (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate is O=C(NCc1csc2ccccc12)OCc1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
The InChIKey is CVSKSEMSAQUMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c18-14-5-3-6-15(19)13(14)9-22-17(21)20-8-11-10-23-16-7-2-1-4-12(11)16/h1-7,10H,8-9H2,(H,20,21).
What are the key properties of (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate has a molecular weight of 333.36 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate is sourced from PubChem (CID 6735826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).