1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C30H34N4O7S — CID 129100847

IUPAC1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C2CCCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H34N4O7S/c1-18-24-28(36)34(21-8-6-13-32(2)27(21)35)30(37)33(29(24)42-25(18)26-31-12-16-40-26)17-23(41-19-10-14-39-15-11-19)20-7-4-5-9-22(20)38-3/h4-5,7,9,12,16,19,21,23H,6,8,10-11,13-15,17H2,1-3H3/t21?,23-/m0/s1
InChIKeyWVFUBGCGEWLQDN-YANBTOMASA-N
MW594.69 g/mol
LogP3.93
Rot. Bonds8

About 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129100847) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129100847
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C2CCCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H34N4O7S/c1-18-24-28(36)34(21-8-6-13-32(2)27(21)35)30(37)33(29(24)42-25(18)26-31-12-16-40-26)17-23(41-19-10-14-39-15-11-19)20-7-4-5-9-22(20)38-3/h4-5,7,9,12,16,19,21,23H,6,8,10-11,13-15,17H2,1-3H3/t21?,23-/m0/s1
InChIKeyWVFUBGCGEWLQDN-YANBTOMASA-N
XLogP3.93
TPSA118.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129100847) is 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1[C@H](Cn1c(=O)n(C2CCCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WVFUBGCGEWLQDN-YANBTOMASA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-18-24-28(36)34(21-8-6-13-32(2)27(21)35)30(37)33(29(24)42-25(18)26-31-12-16-40-26)17-23(41-19-10-14-39-15-11-19)20-7-4-5-9-22(20)38-3/h4-5,7,9,12,16,19,21,23H,6,8,10-11,13-15,17H2,1-3H3/t21?,23-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 594.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).