ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate

C14H16N2O4S — CID 70299653

IUPACethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
SMILESC=C(OCC)c1nc2scc(CC(=O)OCC)c2c(=O)[nH]1
InChIInChI=1S/C14H16N2O4S/c1-4-19-8(3)12-15-13(18)11-9(6-10(17)20-5-2)7-21-14(11)16-12/h7H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyGYPKMPJWOCSICQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.10
Rot. Bonds6

About ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate

ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate (PubChem CID 70299653) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
PubChem CID70299653
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
SMILESC=C(OCC)c1nc2scc(CC(=O)OCC)c2c(=O)[nH]1
InChIInChI=1S/C14H16N2O4S/c1-4-19-8(3)12-15-13(18)11-9(6-10(17)20-5-2)7-21-14(11)16-12/h7H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyGYPKMPJWOCSICQ-UHFFFAOYSA-N
XLogP2.10
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 69248418
ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652216
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652342
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 69378662
5-(aminomethyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82505417
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652144
ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 162138382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate (CID 70299653) is ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate is C=C(OCC)c1nc2scc(CC(=O)OCC)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate?
The InChIKey is GYPKMPJWOCSICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-4-19-8(3)12-15-13(18)11-9(6-10(17)20-5-2)7-21-14(11)16-12/h7H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate?
ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate has a molecular weight of 308.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 70299653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).