4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

C20H23N3O9S2 — CID 135915450

IUPAC4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)n(CCOC)c(=S)[nH]c2=O)sc(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C20H23N3O9S2/c1-5-32-18(27)13-10(8-12(24)30-3)14(19(28)31-4)34-16(13)21-9-11-15(25)22-20(33)23(17(11)26)6-7-29-2/h9,26H,5-8H2,1-4H3,(H,22,25,33)
InChIKeyNLLGHSQTQUPDNC-UHFFFAOYSA-N
MW513.55 g/mol
LogP1.75
Rot. Bonds10

About 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate (PubChem CID 135915450) has the molecular formula C20H23N3O9S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
PubChem CID135915450
Molecular FormulaC20H23N3O9S2
Molecular Weight513.55 g/mol
Exact Mass513.09
IUPAC Name4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)n(CCOC)c(=S)[nH]c2=O)sc(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C20H23N3O9S2/c1-5-32-18(27)13-10(8-12(24)30-3)14(19(28)31-4)34-16(13)21-9-11-15(25)22-20(33)23(17(11)26)6-7-29-2/h9,26H,5-8H2,1-4H3,(H,22,25,33)
InChIKeyNLLGHSQTQUPDNC-UHFFFAOYSA-N
XLogP1.75
TPSA158.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate (CID 135915450) is 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate is CCOC(=O)c1c(N=Cc2c(O)n(CCOC)c(=S)[nH]c2=O)sc(C(=O)OC)c1CC(=O)OC.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
The InChIKey is NLLGHSQTQUPDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O9S2/c1-5-32-18(27)13-10(8-12(24)30-3)14(19(28)31-4)34-16(13)21-9-11-15(25)22-20(33)23(17(11)26)6-7-29-2/h9,26H,5-8H2,1-4H3,(H,22,25,33).
What are the key properties of 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate has a molecular weight of 513.55 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 135915450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).