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

C31H30FN3O6S — CID 159099038

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(Cn1c(=O)n(-c2cccc(C)c2F)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C31H30FN3O6S/c1-18-7-6-9-22(26(18)32)35-29(36)25-19(2)27(28-33-13-16-40-28)42-30(25)34(31(35)37)17-24(41-20-11-14-39-15-12-20)21-8-4-5-10-23(21)38-3/h4-10,13,16,20,24H,11-12,14-15,17H2,1-3H3
InChIKeySKEJVQWIYSGOSK-UHFFFAOYSA-N
MW591.66 g/mol
LogP5.57
Rot. Bonds8

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

3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 159099038) has the molecular formula C31H30FN3O6S and a molecular weight of 591.66 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID159099038
Molecular FormulaC31H30FN3O6S
Molecular Weight591.66 g/mol
Exact Mass591.18
IUPAC Name3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(Cn1c(=O)n(-c2cccc(C)c2F)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C31H30FN3O6S/c1-18-7-6-9-22(26(18)32)35-29(36)25-19(2)27(28-33-13-16-40-28)42-30(25)34(31(35)37)17-24(41-20-11-14-39-15-12-20)21-8-4-5-10-23(21)38-3/h4-10,13,16,20,24H,11-12,14-15,17H2,1-3H3
InChIKeySKEJVQWIYSGOSK-UHFFFAOYSA-N
XLogP5.57
TPSA97.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 159099038) is 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(Cn1c(=O)n(-c2cccc(C)c2F)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SKEJVQWIYSGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6S/c1-18-7-6-9-22(26(18)32)35-29(36)25-19(2)27(28-33-13-16-40-28)42-30(25)34(31(35)37)17-24(41-20-11-14-39-15-12-20)21-8-4-5-10-23(21)38-3/h4-10,13,16,20,24H,11-12,14-15,17H2,1-3H3.
What are the key properties of 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 591.66 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylphenyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159099038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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