6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one

C16H11F3O4S — CID 25058233

IUPAC6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one
SMILESCOc1cc2c(C(F)(F)F)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C16H11F3O4S/c1-21-11-5-9-10(6-12(11)22-2)15(20)23-14(8-3-4-24-7-8)13(9)16(17,18)19/h3-7H,1-2H3
InChIKeyCKNJICWNLYIWBZ-UHFFFAOYSA-N
MW356.32 g/mol
LogP4.56
Rot. Bonds3

About 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one

6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one (PubChem CID 25058233) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one
PubChem CID25058233
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one
SMILESCOc1cc2c(C(F)(F)F)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C16H11F3O4S/c1-21-11-5-9-10(6-12(11)22-2)15(20)23-14(8-3-4-24-7-8)13(9)16(17,18)19/h3-7H,1-2H3
InChIKeyCKNJICWNLYIWBZ-UHFFFAOYSA-N
XLogP4.56
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Formyl-2-methoxyphenyl thiophene-2-carboxylate
CID 776772
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl thiophene-2-carboxylate
CID 596162
(5-Phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364124
Acetic acid [4-(3,4-dimethoxyphenyl)-7-keto-6-methylene-4,5-dihydrobenzothiophen-5-yl]methyl ester
CID 24202844
4-(5-Hydroxypent-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 25058229
4-(4-Hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 25058230
4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 25058354
4-(3,5-Difluorophenyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 44142524
6,7-Dimethoxy-4-(4-methoxyphenyl)-3-thiophen-3-ylisochromen-1-one
CID 44142587
6,7-Dimethoxy-3-(4-methoxyphenyl)-4-(trifluoromethyl)isochromen-1-one
CID 44142594
[5-(4-Fluorophenyl)thiophen-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 44576938
[5-(2-Fluorophenyl)thiophen-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 44576940

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one?
The IUPAC name of 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one (CID 25058233) is 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one?
The canonical SMILES for 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one is COc1cc2c(C(F)(F)F)c(-c3ccsc3)oc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one?
The InChIKey is CKNJICWNLYIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4S/c1-21-11-5-9-10(6-12(11)22-2)15(20)23-14(8-3-4-24-7-8)13(9)16(17,18)19/h3-7H,1-2H3.
What are the key properties of 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one?
6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one has a molecular weight of 356.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one is sourced from PubChem (CID 25058233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).