1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C22H24N2O7S — CID 155671898

IUPAC1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccccc1[C@H](Cn1c(=O)[nH]c(=O)c2c(C)c(C(=O)O)sc21)OC1CCOCC1
InChIInChI=1S/C22H24N2O7S/c1-12-17-19(25)23-22(28)24(20(17)32-18(12)21(26)27)11-16(31-13-7-9-30-10-8-13)14-5-3-4-6-15(14)29-2/h3-6,13,16H,7-11H2,1-2H3,(H,26,27)(H,23,25,28)/t16-/m0/s1
InChIKeySFNRDDJHQJGJIE-INIZCTEOSA-N
MW460.51 g/mol
LogP2.70
Rot. Bonds7

About 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 155671898) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID155671898
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccccc1[C@H](Cn1c(=O)[nH]c(=O)c2c(C)c(C(=O)O)sc21)OC1CCOCC1
InChIInChI=1S/C22H24N2O7S/c1-12-17-19(25)23-22(28)24(20(17)32-18(12)21(26)27)11-16(31-13-7-9-30-10-8-13)14-5-3-4-6-15(14)29-2/h3-6,13,16H,7-11H2,1-2H3,(H,26,27)(H,23,25,28)/t16-/m0/s1
InChIKeySFNRDDJHQJGJIE-INIZCTEOSA-N
XLogP2.70
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-prop-1-ynylthieno[2,3-d]pyrimidine-2,4-dione
CID 155671917
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
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
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
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-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
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
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-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
4-[1-[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]benzoic acid
CID 137451665
2-methoxy-3-[1-[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]benzoic acid
CID 137451790

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 155671898) is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccccc1[C@H](Cn1c(=O)[nH]c(=O)c2c(C)c(C(=O)O)sc21)OC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SFNRDDJHQJGJIE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-12-17-19(25)23-22(28)24(20(17)32-18(12)21(26)27)11-16(31-13-7-9-30-10-8-13)14-5-3-4-6-15(14)29-2/h3-6,13,16H,7-11H2,1-2H3,(H,26,27)(H,23,25,28)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 155671898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).