(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate

C17H16N2O5S — CID 135787520

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-3-23-12-5-4-10(8-13(12)22-2)17(21)24-9-14-18-11-6-7-25-15(11)16(20)19-14/h4-8H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyCDSLHAWMLFGHDS-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.75
Rot. Bonds6

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate (PubChem CID 135787520) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
PubChem CID135787520
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C17H16N2O5S/c1-3-23-12-5-4-10(8-13(12)22-2)17(21)24-9-14-18-11-6-7-25-15(11)16(20)19-14/h4-8H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyCDSLHAWMLFGHDS-UHFFFAOYSA-N
XLogP2.75
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742
(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 4-butoxybenzoate
CID 135787483
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 135680380
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 137278147
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
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
3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900624
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 135690636
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate (CID 135787520) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1OC.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
The InChIKey is CDSLHAWMLFGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-3-23-12-5-4-10(8-13(12)22-2)17(21)24-9-14-18-11-6-7-25-15(11)16(20)19-14/h4-8H,3,9H2,1-2H3,(H,18,19,20).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate has a molecular weight of 360.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 135787520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).