6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol

C18H18N2O5S3 — CID 161244246

IUPAC6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol
SMILESCOc1cc(CS(=O)(=O)c2cccs2)c(SC)c(/C=C/c2nnc(C)o2)c1O
InChIInChI=1S/C18H18N2O5S3/c1-11-19-20-15(25-11)7-6-13-17(21)14(24-2)9-12(18(13)26-3)10-28(22,23)16-5-4-8-27-16/h4-9,21H,10H2,1-3H3/b7-6+
InChIKeyYNRPASWGFYYLAU-VOTSOKGWSA-N
MW438.55 g/mol
LogP4.02
Rot. Bonds7

About 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol

6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol (PubChem CID 161244246) has the molecular formula C18H18N2O5S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol.

Molecular Properties

Compound Name6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol
PubChem CID161244246
Molecular FormulaC18H18N2O5S3
Molecular Weight438.55 g/mol
Exact Mass438.04
IUPAC Name6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol
SMILESCOc1cc(CS(=O)(=O)c2cccs2)c(SC)c(/C=C/c2nnc(C)o2)c1O
InChIInChI=1S/C18H18N2O5S3/c1-11-19-20-15(25-11)7-6-13-17(21)14(24-2)9-12(18(13)26-3)10-28(22,23)16-5-4-8-27-16/h4-9,21H,10H2,1-3H3/b7-6+
InChIKeyYNRPASWGFYYLAU-VOTSOKGWSA-N
XLogP4.02
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol?
The IUPAC name of 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol (CID 161244246) is 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol.
What is the SMILES notation for 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol?
The canonical SMILES for 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol is COc1cc(CS(=O)(=O)c2cccs2)c(SC)c(/C=C/c2nnc(C)o2)c1O.
What is the InChIKey of 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol?
The InChIKey is YNRPASWGFYYLAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18N2O5S3/c1-11-19-20-15(25-11)7-6-13-17(21)14(24-2)9-12(18(13)26-3)10-28(22,23)16-5-4-8-27-16/h4-9,21H,10H2,1-3H3/b7-6+.
What are the key properties of 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol?
6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol has a molecular weight of 438.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-3-methylsulfanyl-4-(thiophen-2-ylsulfonylmethyl)phenol is sourced from PubChem (CID 161244246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).