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

C21H21N3O6S — CID 135681111

IUPACethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H21N3O6S/c1-5-30-20(27)16-15(12-6-8-13(29-4)9-7-12)11-31-17(16)22-10-14-18(25)23(2)21(28)24(3)19(14)26/h6-11,25H,5H2,1-4H3/b22-10+
InChIKeyUXUMLISGWVGBHJ-LSHDLFTRSA-N
MW443.48 g/mol
LogP2.45
Rot. Bonds6

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

ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 135681111) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID135681111
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Nameethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H21N3O6S/c1-5-30-20(27)16-15(12-6-8-13(29-4)9-7-12)11-31-17(16)22-10-14-18(25)23(2)21(28)24(3)19(14)26/h6-11,25H,5H2,1-4H3/b22-10+
InChIKeyUXUMLISGWVGBHJ-LSHDLFTRSA-N
XLogP2.45
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 135446684
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5-methylthiophene-3-carboxylate
CID 135681103
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-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 1244320
6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4783672
ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate
CID 135520933
ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate
CID 4838730
ethyl 2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 135466197
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 84560665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 135681111) is ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/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]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is UXUMLISGWVGBHJ-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-5-30-20(27)16-15(12-6-8-13(29-4)9-7-12)11-31-17(16)22-10-14-18(25)23(2)21(28)24(3)19(14)26/h6-11,25H,5H2,1-4H3/b22-10+.
What are the key properties of ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 135681111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).