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

C15H17N3O5S — CID 135681103

IUPACethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H17N3O5S/c1-5-23-14(21)9-6-8(2)24-11(9)16-7-10-12(19)17(3)15(22)18(4)13(10)20/h6-7,19H,5H2,1-4H3/b16-7+
InChIKeyHMTSTPLVIRXYSP-FRKPEAEDSA-N
MW351.38 g/mol
LogP1.09
Rot. Bonds4

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

ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate (PubChem CID 135681103) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate
PubChem CID135681103
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Nameethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H17N3O5S/c1-5-23-14(21)9-6-8(2)24-11(9)16-7-10-12(19)17(3)15(22)18(4)13(10)20/h6-7,19H,5H2,1-4H3/b16-7+
InChIKeyHMTSTPLVIRXYSP-FRKPEAEDSA-N
XLogP1.09
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
CID 135681106
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135439826
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 135681111
ethyl (5Z)-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]pyrrole-2-carboxylate
CID 177199596
ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate
CID 135517074
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 137035530
5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 2288283
ethyl 3,7-dimethyl-2-methylimino-4-oxopyrido[3,2-e][1,3]thiazine-6-carboxylate
CID 3067749
methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate
CID 135404632
ethyl 2-[(Z)-[amino(phenyl)methylidene]amino]-5-methylthiophene-3-carboxylate
CID 91673209
ethyl 2-ethyl-5-methylthiophene-3-carboxylate
CID 134970605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate (CID 135681103) is ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate?
The InChIKey is HMTSTPLVIRXYSP-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-5-23-14(21)9-6-8(2)24-11(9)16-7-10-12(19)17(3)15(22)18(4)13(10)20/h6-7,19H,5H2,1-4H3/b16-7+.
What are the key properties of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 135681103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).