ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H17N3O5S — CID 135470860

IUPACethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIInChI=1S/C18H17N3O5S/c1-4-26-18(24)15-10(2)14-16(27-15)19-9-21(17(14)23)20-8-11-5-6-12(22)13(7-11)25-3/h5-9,22H,4H2,1-3H3/b20-8+
InChIKeyLIFRIUDSHDPETL-DNTJNYDQSA-N
MW387.42 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135470860) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID135470860
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Nameethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIInChI=1S/C18H17N3O5S/c1-4-26-18(24)15-10(2)14-16(27-15)19-9-21(17(14)23)20-8-11-5-6-12(22)13(7-11)25-3/h5-9,22H,4H2,1-3H3/b20-8+
InChIKeyLIFRIUDSHDPETL-DNTJNYDQSA-N
XLogP2.54
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 135470860) is ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LIFRIUDSHDPETL-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-4-26-18(24)15-10(2)14-16(27-15)19-9-21(17(14)23)20-8-11-5-6-12(22)13(7-11)25-3/h5-9,22H,4H2,1-3H3/b20-8+.
What are the key properties of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135470860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).