(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate

C21H20O6S — CID 170024961

IUPAC(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(sc3c(OC)c(OC(=O)CC)ccc32)c1OC
InChIInChI=1S/C21H20O6S/c1-6-16(22)26-14-9-7-12-13-8-10-15(27-21(23)11(2)3)18(25-5)20(13)28-19(12)17(14)24-4/h7-10H,2,6H2,1,3-5H3
InChIKeyCCGJHYNISXIKKS-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.87
Rot. Bonds6

About (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate

(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate (PubChem CID 170024961) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
PubChem CID170024961
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(sc3c(OC)c(OC(=O)CC)ccc32)c1OC
InChIInChI=1S/C21H20O6S/c1-6-16(22)26-14-9-7-12-13-8-10-15(27-21(23)11(2)3)18(25-5)20(13)28-19(12)17(14)24-4/h7-10H,2,6H2,1,3-5H3
InChIKeyCCGJHYNISXIKKS-UHFFFAOYSA-N
XLogP4.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
[7-(2-methylprop-2-enoyloxy)-4,6-bis(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170021571
3-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021471
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
3-[4-[6-methoxy-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170022438
[2-fluoro-4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 170072293
[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
CID 170022636
[6-fluoro-7-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170024758
(6-methyl-7-propanoyloxydibenzofuran-3-yl) 2-methylprop-2-enoate
CID 170050512
[7-(2-methylprop-2-enoyloxy)-6-(trifluoromethoxy)dibenzothiophen-3-yl] 2-methylprop-2-enoate
CID 170020861
(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
CID 70638662
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate (CID 170024961) is (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(sc3c(OC)c(OC(=O)CC)ccc32)c1OC.
What is the InChIKey of (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate?
The InChIKey is CCGJHYNISXIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-6-16(22)26-14-9-7-12-13-8-10-15(27-21(23)11(2)3)18(25-5)20(13)28-19(12)17(14)24-4/h7-10H,2,6H2,1,3-5H3.
What are the key properties of (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate?
(4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate has a molecular weight of 400.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-7-propanoyloxydibenzothiophen-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 170024961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).