(3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone

C20H17F3O3S — CID 66585070

IUPAC(3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone
SMILESCOc1cccc(C(=O)C2=CCC(c3ccc(OC)c(C(F)(F)F)c3)S2)c1
InChIInChI=1S/C20H17F3O3S/c1-25-14-5-3-4-13(10-14)19(24)18-9-8-17(27-18)12-6-7-16(26-2)15(11-12)20(21,22)23/h3-7,9-11,17H,8H2,1-2H3
InChIKeyOBSZIAULBUOJBX-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.67
Rot. Bonds5

About (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone

(3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone (PubChem CID 66585070) has the molecular formula C20H17F3O3S and a molecular weight of 394.41 g/mol. Its IUPAC name is (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone
PubChem CID66585070
Molecular FormulaC20H17F3O3S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name(3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone
SMILESCOc1cccc(C(=O)C2=CCC(c3ccc(OC)c(C(F)(F)F)c3)S2)c1
InChIInChI=1S/C20H17F3O3S/c1-25-14-5-3-4-13(10-14)19(24)18-9-8-17(27-18)12-6-7-16(26-2)15(11-12)20(21,22)23/h3-7,9-11,17H,8H2,1-2H3
InChIKeyOBSZIAULBUOJBX-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone (CID 66585070) is (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone is COc1cccc(C(=O)C2=CCC(c3ccc(OC)c(C(F)(F)F)c3)S2)c1.
What is the InChIKey of (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone?
The InChIKey is OBSZIAULBUOJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3S/c1-25-14-5-3-4-13(10-14)19(24)18-9-8-17(27-18)12-6-7-16(26-2)15(11-12)20(21,22)23/h3-7,9-11,17H,8H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone?
(3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone has a molecular weight of 394.41 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydrothiophen-5-yl]methanone is sourced from PubChem (CID 66585070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).