methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate

C18H14O5S2 — CID 8018599

IUPACmethyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)/C(=C/c2cccs2)c2cccs2)o1
InChIInChI=1S/C18H14O5S2/c1-21-18(20)15-7-6-12(23-15)11-22-17(19)14(16-5-3-9-25-16)10-13-4-2-8-24-13/h2-10H,11H2,1H3/b14-10+
InChIKeyKLFNRQIZOPNZMW-GXDHUFHOSA-N
MW374.44 g/mol
LogP4.47
Rot. Bonds6

About methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate (PubChem CID 8018599) has the molecular formula C18H14O5S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
PubChem CID8018599
Molecular FormulaC18H14O5S2
Molecular Weight374.44 g/mol
Exact Mass374.03
IUPAC Namemethyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)/C(=C/c2cccs2)c2cccs2)o1
InChIInChI=1S/C18H14O5S2/c1-21-18(20)15-7-6-12(23-15)11-22-17(19)14(16-5-3-9-25-16)10-13-4-2-8-24-13/h2-10H,11H2,1H3/b14-10+
InChIKeyKLFNRQIZOPNZMW-GXDHUFHOSA-N
XLogP4.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate with MolForge

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 9491108
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate
CID 2627632
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5036389
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
methyl 5-[(1-thiophen-2-ylethylamino)methyl]furan-2-carboxylate
CID 43222470
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416869
[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8023779
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate (CID 8018599) is methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)/C(=C/c2cccs2)c2cccs2)o1.
What is the InChIKey of methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is KLFNRQIZOPNZMW-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H14O5S2/c1-21-18(20)15-7-6-12(23-15)11-22-17(19)14(16-5-3-9-25-16)10-13-4-2-8-24-13/h2-10H,11H2,1H3/b14-10+.
What are the key properties of methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(Z)-2,3-dithiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 8018599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).