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

C15H23NO2S — CID 170947131

IUPACethane;ethyl (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.CC
InChIInChI=1S/C13H17NO2S.C2H6/c1-5-8-9-10(6-2)17-12(14-4)11(9)13(15)16-7-3;1-2/h5-6,8,14H,1,7H2,2-4H3;1-2H3/b9-8+,10-6+;
InChIKeyRQRRKANDELWXBY-DUBWHRINSA-N
MW281.42 g/mol
LogP2.76
Rot. Bonds4

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

ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate (PubChem CID 170947131) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate
PubChem CID170947131
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameethane;ethyl (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.CC
InChIInChI=1S/C13H17NO2S.C2H6/c1-5-8-9-10(6-2)17-12(14-4)11(9)13(15)16-7-3;1-2/h5-6,8,14H,1,7H2,2-4H3;1-2H3/b9-8+,10-6+;
InChIKeyRQRRKANDELWXBY-DUBWHRINSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
The IUPAC name of ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate (CID 170947131) is ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate.
What is the SMILES notation for ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
The InChIKey is RQRRKANDELWXBY-DUBWHRINSA-N. The full InChI is InChI=1S/C13H17NO2S.C2H6/c1-5-8-9-10(6-2)17-12(14-4)11(9)13(15)16-7-3;1-2/h5-6,8,14H,1,7H2,2-4H3;1-2H3/b9-8+,10-6+;.
What are the key properties of ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate?
ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate has a molecular weight of 281.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (4Z,5E)-5-ethylidene-2-(methylamino)-4-prop-2-enylidenethiophene-3-carboxylate is sourced from PubChem (CID 170947131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).