ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

C25H29BrN2O7S — CID 123762376

IUPACethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(Br)sc2n(CC(OC2CCOCC2)c2ccccc2OC)c1=O
InChIInChI=1S/C25H29BrN2O7S/c1-4-34-20(29)14-27-23(30)21-15(2)22(26)36-24(21)28(25(27)31)13-19(35-16-9-11-33-12-10-16)17-7-5-6-8-18(17)32-3/h5-8,16,19H,4,9-14H2,1-3H3
InChIKeyFSDHCWUFTUSMJH-UHFFFAOYSA-N
MW581.49 g/mol
LogP3.80
Rot. Bonds9

About ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 123762376) has the molecular formula C25H29BrN2O7S and a molecular weight of 581.49 g/mol. Its IUPAC name is ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID123762376
Molecular FormulaC25H29BrN2O7S
Molecular Weight581.49 g/mol
Exact Mass580.09
IUPAC Nameethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(Br)sc2n(CC(OC2CCOCC2)c2ccccc2OC)c1=O
InChIInChI=1S/C25H29BrN2O7S/c1-4-34-20(29)14-27-23(30)21-15(2)22(26)36-24(21)28(25(27)31)13-19(35-16-9-11-33-12-10-16)17-7-5-6-8-18(17)32-3/h5-8,16,19H,4,9-14H2,1-3H3
InChIKeyFSDHCWUFTUSMJH-UHFFFAOYSA-N
XLogP3.80
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate
CID 166568536
2-[1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetamide
CID 146304281
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
CID 146304245
6-bromo-3-(2-hydroxypyrrolidin-3-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 129101318
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid
CID 137435831
6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 71570410
3-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid
CID 146525470
6-bromo-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129101093
3-[[cyclopropyl(ethoxy)phosphoryl]methyl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione
CID 155671936
1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 129165282
3-[[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclobutane-1-carboxamide
CID 166568531
1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
CID 146304232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 123762376) is ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(C)c(Br)sc2n(CC(OC2CCOCC2)c2ccccc2OC)c1=O.
What is the InChIKey of ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is FSDHCWUFTUSMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O7S/c1-4-34-20(29)14-27-23(30)21-15(2)22(26)36-24(21)28(25(27)31)13-19(35-16-9-11-33-12-10-16)17-7-5-6-8-18(17)32-3/h5-8,16,19H,4,9-14H2,1-3H3.
What are the key properties of ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 581.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 123762376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).