(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C20H16N2O6S — CID 7905068

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCc3cc(=O)oc4cc(O)ccc34)c(=O)c2c1C
InChIInChI=1S/C20H16N2O6S/c1-10-11(2)29-19-18(10)20(26)22(9-21-19)7-17(25)27-8-12-5-16(24)28-15-6-13(23)3-4-14(12)15/h3-6,9,23H,7-8H2,1-2H3
InChIKeyBRHVOZIDTYXXJT-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.63
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7905068) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7905068
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCc3cc(=O)oc4cc(O)ccc34)c(=O)c2c1C
InChIInChI=1S/C20H16N2O6S/c1-10-11(2)29-19-18(10)20(26)22(9-21-19)7-17(25)27-8-12-5-16(24)28-15-6-13(23)3-4-14(12)15/h3-6,9,23H,7-8H2,1-2H3
InChIKeyBRHVOZIDTYXXJT-UHFFFAOYSA-N
XLogP2.63
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8938838
(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939646
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 7995089
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904973
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905021
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905039
ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979388

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 7905068) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is Cc1sc2ncn(CC(=O)OCc3cc(=O)oc4cc(O)ccc34)c(=O)c2c1C.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is BRHVOZIDTYXXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-10-11(2)29-19-18(10)20(26)22(9-21-19)7-17(25)27-8-12-5-16(24)28-15-6-13(23)3-4-14(12)15/h3-6,9,23H,7-8H2,1-2H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 412.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7905068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).