ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate

C16H19N3O5S — CID 135681106

IUPACethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N3O5S/c1-5-9-7-10(15(22)24-6-2)12(25-9)17-8-11-13(20)18(3)16(23)19(4)14(11)21/h7-8,20H,5-6H2,1-4H3/b17-8+
InChIKeyRBVVZFSHXGVGOJ-CAOOACKPSA-N
MW365.41 g/mol
LogP1.34
Rot. Bonds5

About ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate (PubChem CID 135681106) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
PubChem CID135681106
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Nameethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N3O5S/c1-5-9-7-10(15(22)24-6-2)12(25-9)17-8-11-13(20)18(3)16(23)19(4)14(11)21/h7-8,20H,5-6H2,1-4H3/b17-8+
InChIKeyRBVVZFSHXGVGOJ-CAOOACKPSA-N
XLogP1.34
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate (CID 135681106) is ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate?
The InChIKey is RBVVZFSHXGVGOJ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-5-9-7-10(15(22)24-6-2)12(25-9)17-8-11-13(20)18(3)16(23)19(4)14(11)21/h7-8,20H,5-6H2,1-4H3/b17-8+.
What are the key properties of ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 135681106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).