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

C30H29N3O6S — CID 146590824

IUPAC1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H29N3O6S/c1-19-25-28(34)33(20-8-4-3-5-9-20)30(35)32(29(25)40-26(19)27-31-14-17-38-27)18-24(39-21-12-15-37-16-13-21)22-10-6-7-11-23(22)36-2/h3-11,14,17,21,24H,12-13,15-16,18H2,1-2H3
InChIKeyXLNWIBHSEGGVBC-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.12
Rot. Bonds8

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

1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 146590824) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID146590824
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H29N3O6S/c1-19-25-28(34)33(20-8-4-3-5-9-20)30(35)32(29(25)40-26(19)27-31-14-17-38-27)18-24(39-21-12-15-37-16-13-21)22-10-6-7-11-23(22)36-2/h3-11,14,17,21,24H,12-13,15-16,18H2,1-2H3
InChIKeyXLNWIBHSEGGVBC-UHFFFAOYSA-N
XLogP5.12
TPSA97.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione (CID 146590824) is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XLNWIBHSEGGVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-19-25-28(34)33(20-8-4-3-5-9-20)30(35)32(29(25)40-26(19)27-31-14-17-38-27)18-24(39-21-12-15-37-16-13-21)22-10-6-7-11-23(22)36-2/h3-11,14,17,21,24H,12-13,15-16,18H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 559.64 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146590824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).