ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate

C26H21NO6S — CID 70494272

IUPACethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate
SMILESCCOC(=O)OC1=C(C)NC2=C(C(=O)SC2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H21NO6S/c1-3-31-26(30)33-23-14(2)27-18-13-34-25(29)22(18)21(23)17-11-7-10-16-19(28)12-20(32-24(16)17)15-8-5-4-6-9-15/h4-12,21,27H,3,13H2,1-2H3
InChIKeyDXLQHOBYVUBWBH-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.08
Rot. Bonds4

About ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate

ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate (PubChem CID 70494272) has the molecular formula C26H21NO6S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate.

Molecular Properties

Compound Nameethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate
PubChem CID70494272
Molecular FormulaC26H21NO6S
Molecular Weight475.52 g/mol
Exact Mass475.11
IUPAC Nameethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate
SMILESCCOC(=O)OC1=C(C)NC2=C(C(=O)SC2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H21NO6S/c1-3-31-26(30)33-23-14(2)27-18-13-34-25(29)22(18)21(23)17-11-7-10-16-19(28)12-20(32-24(16)17)15-8-5-4-6-9-15/h4-12,21,27H,3,13H2,1-2H3
InChIKeyDXLQHOBYVUBWBH-UHFFFAOYSA-N
XLogP5.08
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-ethoxycarbonyloxy-4-oxo-2-phenylchromen-8-yl) ethyl carbonate
CID 74763707
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
sodium 2-(4-oxo-2-phenylchromen-8-yl)acetate
CID 23682652
4-oxo-2-phenylchromene-8-carbaldehyde
CID 13233926
[3,5-dihydroxy-2-(4-oxochromen-2-yl)phenyl] ethyl carbonate
CID 66650524
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 66992017
2-(diethylamino)ethyl (E)-3-(4-oxo-2-phenylchromen-8-yl)prop-2-enoate
CID 6055240
bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67919921
8-(5-ethoxy-2,3-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl)-2-methylchromen-4-one
CID 69090450
8-benzyl-2-phenylchromen-4-one
CID 69123022
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) N-methylcarbamate
CID 146347086

Frequently Asked Questions

What is the IUPAC name of ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate?
The IUPAC name of ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate (CID 70494272) is ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate.
What is the SMILES notation for ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate?
The canonical SMILES for ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate is CCOC(=O)OC1=C(C)NC2=C(C(=O)SC2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate?
The InChIKey is DXLQHOBYVUBWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6S/c1-3-31-26(30)33-23-14(2)27-18-13-34-25(29)22(18)21(23)17-11-7-10-16-19(28)12-20(32-24(16)17)15-8-5-4-6-9-15/h4-12,21,27H,3,13H2,1-2H3.
What are the key properties of ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate?
ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate has a molecular weight of 475.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-methyl-5-oxo-4-(4-oxo-2-phenylchromen-8-yl)-4,7-dihydro-1H-thieno[3,4-b]pyridin-3-yl] carbonate is sourced from PubChem (CID 70494272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).