ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate

C13H17NO2S — CID 170947132

IUPACethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate
SMILESC=C/C=c1/c(C(=O)OCC)c(NC)s/c1=C/C
InChIInChI=1S/C13H17NO2S/c1-5-8-9-10(6-2)17-12(14-4)11(9)13(15)16-7-3/h5-6,8,14H,1,7H2,2-4H3/b9-8+,10-6+
InChIKeyGYKHAQOWHOZUBL-JSAGYHNASA-N
MW251.35 g/mol
LogP1.73
Rot. Bonds4

About ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate

ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate (PubChem CID 170947132) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate
PubChem CID170947132
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate
SMILESC=C/C=c1/c(C(=O)OCC)c(NC)s/c1=C/C
InChIInChI=1S/C13H17NO2S/c1-5-8-9-10(6-2)17-12(14-4)11(9)13(15)16-7-3/h5-6,8,14H,1,7H2,2-4H3/b9-8+,10-6+
InChIKeyGYKHAQOWHOZUBL-JSAGYHNASA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
The IUPAC name of ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate (CID 170947132) is ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate.
What is the SMILES notation for ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
The canonical SMILES for ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate is C=C/C=c1/c(C(=O)OCC)c(NC)s/c1=C/C.
What is the InChIKey of ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
The InChIKey is GYKHAQOWHOZUBL-JSAGYHNASA-N. The full InChI is InChI=1S/C13H17NO2S/c1-5-8-9-10(6-2)17-12(14-4)11(9)13(15)16-7-3/h5-6,8,14H,1,7H2,2-4H3/b9-8+,10-6+.
What are the key properties of ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate is sourced from PubChem (CID 170947132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).