ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate

C13H13NO2S2 — CID 901600

IUPACethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(N)c(/C=C/c2cccs2)s1
InChIInChI=1S/C13H13NO2S2/c1-2-16-13(15)12-8-10(14)11(18-12)6-5-9-4-3-7-17-9/h3-8H,2,14H2,1H3/b6-5+
InChIKeyXOJTVIXKDDZGGD-AATRIKPKSA-N
MW279.39 g/mol
LogP3.74
Rot. Bonds4

About ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate

ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate (PubChem CID 901600) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
PubChem CID901600
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Nameethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(N)c(/C=C/c2cccs2)s1
InChIInChI=1S/C13H13NO2S2/c1-2-16-13(15)12-8-10(14)11(18-12)6-5-9-4-3-7-17-9/h3-8H,2,14H2,1H3/b6-5+
InChIKeyXOJTVIXKDDZGGD-AATRIKPKSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate (CID 901600) is ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate is CCOC(=O)c1cc(N)c(/C=C/c2cccs2)s1.
What is the InChIKey of ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate?
The InChIKey is XOJTVIXKDDZGGD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-2-16-13(15)12-8-10(14)11(18-12)6-5-9-4-3-7-17-9/h3-8H,2,14H2,1H3/b6-5+.
What are the key properties of ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate?
ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate has a molecular weight of 279.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate is sourced from PubChem (CID 901600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).