(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate

C20H17F4NO4S2 — CID 66907289

IUPAC(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate
SMILESCc1c(COC(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)S(C)(=O)=O)sc2ccccc12
InChIInChI=1S/C20H17F4NO4S2/c1-12-14-5-3-4-6-17(14)30-18(12)11-29-19(26)25(31(2,27)28)10-13-7-8-16(21)15(9-13)20(22,23)24/h3-9H,10-11H2,1-2H3
InChIKeyOTNQSHGMWCVPKY-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.47
Rot. Bonds5

About (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate

(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate (PubChem CID 66907289) has the molecular formula C20H17F4NO4S2 and a molecular weight of 475.49 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate
PubChem CID66907289
Molecular FormulaC20H17F4NO4S2
Molecular Weight475.49 g/mol
Exact Mass475.05
IUPAC Name(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate
SMILESCc1c(COC(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)S(C)(=O)=O)sc2ccccc12
InChIInChI=1S/C20H17F4NO4S2/c1-12-14-5-3-4-6-17(14)30-18(12)11-29-19(26)25(31(2,27)28)10-13-7-8-16(21)15(9-13)20(22,23)24/h3-9H,10-11H2,1-2H3
InChIKeyOTNQSHGMWCVPKY-UHFFFAOYSA-N
XLogP5.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate (CID 66907289) is (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate is Cc1c(COC(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)S(C)(=O)=O)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate?
The InChIKey is OTNQSHGMWCVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO4S2/c1-12-14-5-3-4-6-17(14)30-18(12)11-29-19(26)25(31(2,27)28)10-13-7-8-16(21)15(9-13)20(22,23)24/h3-9H,10-11H2,1-2H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate?
(3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate has a molecular weight of 475.49 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)methyl N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 66907289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).