2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H17N3O5S — CID 135690638

IUPAC2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c1C
InChIInChI=1S/C17H17N3O5S/c1-4-24-17(23)13-8(2)12(9(3)18-13)16(22)25-7-11-19-10-5-6-26-14(10)15(21)20-11/h5-6,18H,4,7H2,1-3H3,(H,19,20,21)
InChIKeyTXQHYLXZDQPGBG-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.46
Rot. Bonds5

About 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 135690638) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID135690638
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c1C
InChIInChI=1S/C17H17N3O5S/c1-4-24-17(23)13-8(2)12(9(3)18-13)16(22)25-7-11-19-10-5-6-26-14(10)15(21)20-11/h5-6,18H,4,7H2,1-3H3,(H,19,20,21)
InChIKeyTXQHYLXZDQPGBG-UHFFFAOYSA-N
XLogP2.46
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
4-O-ethyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2659726
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 135680380
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 135690638) is 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is TXQHYLXZDQPGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-4-24-17(23)13-8(2)12(9(3)18-13)16(22)25-7-11-19-10-5-6-26-14(10)15(21)20-11/h5-6,18H,4,7H2,1-3H3,(H,19,20,21).
What are the key properties of 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 135690638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).