dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate

C18H16O8S2 — CID 102273428

IUPACdimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate
SMILESCOC(=O)/C=C1\OC(C(=O)OC)(c2cccs2)OC1(C(=O)OC)c1cccs1
InChIInChI=1S/C18H16O8S2/c1-22-14(19)10-11-17(15(20)23-2,12-6-4-8-27-12)26-18(25-11,16(21)24-3)13-7-5-9-28-13/h4-10H,1-3H3/b11-10-
InChIKeyBLQLYKCLVFBODE-KHPPLWFESA-N
MW424.45 g/mol
LogP2.31
Rot. Bonds5

About dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate

dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate (PubChem CID 102273428) has the molecular formula C18H16O8S2 and a molecular weight of 424.45 g/mol. Its IUPAC name is dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate
PubChem CID102273428
Molecular FormulaC18H16O8S2
Molecular Weight424.45 g/mol
Exact Mass424.03
IUPAC Namedimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate
SMILESCOC(=O)/C=C1\OC(C(=O)OC)(c2cccs2)OC1(C(=O)OC)c1cccs1
InChIInChI=1S/C18H16O8S2/c1-22-14(19)10-11-17(15(20)23-2,12-6-4-8-27-12)26-18(25-11,16(21)24-3)13-7-5-9-28-13/h4-10H,1-3H3/b11-10-
InChIKeyBLQLYKCLVFBODE-KHPPLWFESA-N
XLogP2.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate?
The IUPAC name of dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate (CID 102273428) is dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate is COC(=O)/C=C1\OC(C(=O)OC)(c2cccs2)OC1(C(=O)OC)c1cccs1.
What is the InChIKey of dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate?
The InChIKey is BLQLYKCLVFBODE-KHPPLWFESA-N. The full InChI is InChI=1S/C18H16O8S2/c1-22-14(19)10-11-17(15(20)23-2,12-6-4-8-27-12)26-18(25-11,16(21)24-3)13-7-5-9-28-13/h4-10H,1-3H3/b11-10-.
What are the key properties of dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate?
dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate is sourced from PubChem (CID 102273428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).