4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one

C22H16O6S — CID 25058354

IUPAC4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(-c3ccc4c(c3)OCO4)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C22H16O6S/c1-24-17-8-14-15(9-18(17)25-2)22(23)28-21(13-5-6-29-10-13)20(14)12-3-4-16-19(7-12)27-11-26-16/h3-10H,11H2,1-2H3
InChIKeyWQVPHGNILVNHNU-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.93
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one

4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one (PubChem CID 25058354) has the molecular formula C22H16O6S and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
PubChem CID25058354
Molecular FormulaC22H16O6S
Molecular Weight408.43 g/mol
Exact Mass408.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
SMILESCOc1cc2c(-c3ccc4c(c3)OCO4)c(-c3ccsc3)oc(=O)c2cc1OC
InChIInChI=1S/C22H16O6S/c1-24-17-8-14-15(9-18(17)25-2)22(23)28-21(13-5-6-29-10-13)20(14)12-3-4-16-19(7-12)27-11-26-16/h3-10H,11H2,1-2H3
InChIKeyWQVPHGNILVNHNU-UHFFFAOYSA-N
XLogP4.93
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(4-methylsulfanyl-benzyl)-5H-furan-2-one
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(5-Phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364124
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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
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4-(4-Hydroxybut-1-ynyl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 25058230
6,7-Dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one
CID 25058233
4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3-(4-methoxyphenyl)isochromen-1-one
CID 25058356
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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one (CID 25058354) is 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one is COc1cc2c(-c3ccc4c(c3)OCO4)c(-c3ccsc3)oc(=O)c2cc1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
The InChIKey is WQVPHGNILVNHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6S/c1-24-17-8-14-15(9-18(17)25-2)22(23)28-21(13-5-6-29-10-13)20(14)12-3-4-16-19(7-12)27-11-26-16/h3-10H,11H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one?
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one has a molecular weight of 408.43 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one is sourced from PubChem (CID 25058354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).