diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate

C22H20O4S3 — CID 101446621

IUPACdiethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/C=C/c2cccs2)sc(/C=C/c2cccs2)c1C(=O)OCC
InChIInChI=1S/C22H20O4S3/c1-3-25-21(23)19-17(11-9-15-7-5-13-27-15)29-18(20(19)22(24)26-4-2)12-10-16-8-6-14-28-16/h5-14H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyJVFXUSJSSXFXSQ-WGDLNXRISA-N
MW444.60 g/mol
LogP6.57
Rot. Bonds8

About diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate

diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate (PubChem CID 101446621) has the molecular formula C22H20O4S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
PubChem CID101446621
Molecular FormulaC22H20O4S3
Molecular Weight444.60 g/mol
Exact Mass444.05
IUPAC Namediethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/C=C/c2cccs2)sc(/C=C/c2cccs2)c1C(=O)OCC
InChIInChI=1S/C22H20O4S3/c1-3-25-21(23)19-17(11-9-15-7-5-13-27-15)29-18(20(19)22(24)26-4-2)12-10-16-8-6-14-28-16/h5-14H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyJVFXUSJSSXFXSQ-WGDLNXRISA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
CID 901600
ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
CID 44557518
ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
CID 67519069
ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
CID 7120762
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
ethyl 2,5-dimethyl-4-[2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 16606047
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2892447
2-ethoxyethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78788566
[(E)-3-thiophen-2-ylprop-2-enyl] acetate
CID 11298325
ethyl 6-ethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44826388

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate (CID 101446621) is diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/C=C/c2cccs2)sc(/C=C/c2cccs2)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate?
The InChIKey is JVFXUSJSSXFXSQ-WGDLNXRISA-N. The full InChI is InChI=1S/C22H20O4S3/c1-3-25-21(23)19-17(11-9-15-7-5-13-27-15)29-18(20(19)22(24)26-4-2)12-10-16-8-6-14-28-16/h5-14H,3-4H2,1-2H3/b11-9+,12-10+.
What are the key properties of diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate?
diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate has a molecular weight of 444.60 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 101446621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).