1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C22H20N6O5S — CID 129101353

IUPAC1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(=O)Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21
InChIInChI=1S/C22H20N6O5S/c1-12-17-19(31)27(14-7-8-23-18(14)30)22(32)26(21(17)34-20(12)28-24-9-10-25-28)11-15(29)13-5-3-4-6-16(13)33-2/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,30)/t14-/m0/s1
InChIKeyUGJQVWHSKPJFNN-AWEZNQCLSA-N
MW480.51 g/mol
LogP1.07
Rot. Bonds6

About 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101353) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129101353
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC Name1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(=O)Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21
InChIInChI=1S/C22H20N6O5S/c1-12-17-19(31)27(14-7-8-23-18(14)30)22(32)26(21(17)34-20(12)28-24-9-10-25-28)11-15(29)13-5-3-4-6-16(13)33-2/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,30)/t14-/m0/s1
InChIKeyUGJQVWHSKPJFNN-AWEZNQCLSA-N
XLogP1.07
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101353) is 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(=O)Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UGJQVWHSKPJFNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-12-17-19(31)27(14-7-8-23-18(14)30)22(32)26(21(17)34-20(12)28-24-9-10-25-28)11-15(29)13-5-3-4-6-16(13)33-2/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,30)/t14-/m0/s1.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 480.51 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-oxoethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).