[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate

C31H26N2O8S — CID 10460972

IUPAC[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate
SMILESCOc1ccc(-c2csc3c(=O)[nH]c(=O)n(COC(COC(=O)c4ccccc4)COC(=O)c4ccccc4)c23)cc1
InChIInChI=1S/C31H26N2O8S/c1-38-23-14-12-20(13-15-23)25-18-42-27-26(25)33(31(37)32-28(27)34)19-41-24(16-39-29(35)21-8-4-2-5-9-21)17-40-30(36)22-10-6-3-7-11-22/h2-15,18,24H,16-17,19H2,1H3,(H,32,34,37)
InChIKeyRBNJUERSVJAKCS-UHFFFAOYSA-N
MW586.62 g/mol
LogP4.48
Rot. Bonds11

About [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate

[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate (PubChem CID 10460972) has the molecular formula C31H26N2O8S and a molecular weight of 586.62 g/mol. Its IUPAC name is [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate
PubChem CID10460972
Molecular FormulaC31H26N2O8S
Molecular Weight586.62 g/mol
Exact Mass586.14
IUPAC Name[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate
SMILESCOc1ccc(-c2csc3c(=O)[nH]c(=O)n(COC(COC(=O)c4ccccc4)COC(=O)c4ccccc4)c23)cc1
InChIInChI=1S/C31H26N2O8S/c1-38-23-14-12-20(13-15-23)25-18-42-27-26(25)33(31(37)32-28(27)34)19-41-24(16-39-29(35)21-8-4-2-5-9-21)17-40-30(36)22-10-6-3-7-11-22/h2-15,18,24H,16-17,19H2,1H3,(H,32,34,37)
InChIKeyRBNJUERSVJAKCS-UHFFFAOYSA-N
XLogP4.48
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate with MolForge

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Related Compounds

3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 11610605
benzyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 71614908
[3-benzoyloxy-2-[[5-[[3-(3-fluoropropoxy)phenyl]methyl]-2,4-dioxopyrimidin-1-yl]methoxy]propyl] benzoate
CID 10348393
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 118205082
[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
CID 162503771
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile
CID 3911000
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
[3,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 22648579
7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136961700
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
CID 166684380

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate?
The IUPAC name of [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate (CID 10460972) is [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate?
The canonical SMILES for [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate is COc1ccc(-c2csc3c(=O)[nH]c(=O)n(COC(COC(=O)c4ccccc4)COC(=O)c4ccccc4)c23)cc1.
What is the InChIKey of [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate?
The InChIKey is RBNJUERSVJAKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O8S/c1-38-23-14-12-20(13-15-23)25-18-42-27-26(25)33(31(37)32-28(27)34)19-41-24(16-39-29(35)21-8-4-2-5-9-21)17-40-30(36)22-10-6-3-7-11-22/h2-15,18,24H,16-17,19H2,1H3,(H,32,34,37).
What are the key properties of [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate?
[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate has a molecular weight of 586.62 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate is sourced from PubChem (CID 10460972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).