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

C16H14N2O4S — CID 135787464

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H14N2O4S/c1-2-21-12-6-4-3-5-10(12)16(20)22-9-13-17-11-7-8-23-14(11)15(19)18-13/h3-8H,2,9H2,1H3,(H,17,18,19)
InChIKeyXPTPQFOSMXFXLI-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.74
Rot. Bonds5

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate (PubChem CID 135787464) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
PubChem CID135787464
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H14N2O4S/c1-2-21-12-6-4-3-5-10(12)16(20)22-9-13-17-11-7-8-23-14(11)15(19)18-13/h3-8H,2,9H2,1H3,(H,17,18,19)
InChIKeyXPTPQFOSMXFXLI-UHFFFAOYSA-N
XLogP2.74
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
(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 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
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
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
(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 2-chloro-5-nitrobenzoate
CID 135600178
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate
CID 135596705
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 135680380

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate (CID 135787464) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate?
The InChIKey is XPTPQFOSMXFXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-2-21-12-6-4-3-5-10(12)16(20)22-9-13-17-11-7-8-23-14(11)15(19)18-13/h3-8H,2,9H2,1H3,(H,17,18,19).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate has a molecular weight of 330.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate is sourced from PubChem (CID 135787464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).