(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate

C19H15N3O5S — CID 9473438

IUPAC(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(=O)c1sc2nc(COC(=O)Cc3noc4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C19H15N3O5S/c1-9-16-18(25)20-14(21-19(16)28-17(9)10(2)23)8-26-15(24)7-12-11-5-3-4-6-13(11)27-22-12/h3-6H,7-8H2,1-2H3,(H,20,21,25)
InChIKeyZUEIPMSXMYMEBN-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.92
Rot. Bonds5

About (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate

(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 9473438) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID9473438
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(=O)c1sc2nc(COC(=O)Cc3noc4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C19H15N3O5S/c1-9-16-18(25)20-14(21-19(16)28-17(9)10(2)23)8-26-15(24)7-12-11-5-3-4-6-13(11)27-22-12/h3-6H,7-8H2,1-2H3,(H,20,21,25)
InChIKeyZUEIPMSXMYMEBN-UHFFFAOYSA-N
XLogP2.92
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381021
ethyl 2-[3-(1H-indol-3-yl)propanoyloxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2554630
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985512
ethyl 2-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2451370
(3-chloro-4-methylquinolin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985279
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 9381019
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135817635

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate (CID 9473438) is (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate is CC(=O)c1sc2nc(COC(=O)Cc3noc4ccccc34)[nH]c(=O)c2c1C.
What is the InChIKey of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is ZUEIPMSXMYMEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-9-16-18(25)20-14(21-19(16)28-17(9)10(2)23)8-26-15(24)7-12-11-5-3-4-6-13(11)27-22-12/h3-6H,7-8H2,1-2H3,(H,20,21,25).
What are the key properties of (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate?
(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 397.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 9473438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).