3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione

C28H31F2N3O6S — CID 163199945

IUPAC3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(CN1C(=O)N(C2CC(F)(F)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C28H31F2N3O6S/c1-16-22-25(34)33(17-13-28(29,30)14-17)27(35)32(26(22)40-23(16)24-31-9-12-38-24)15-21(39-18-7-10-37-11-8-18)19-5-3-4-6-20(19)36-2/h3-6,9,12,17-18,21-22,26H,7-8,10-11,13-15H2,1-2H3
InChIKeySUTJSUXNHABPQC-UHFFFAOYSA-N
MW575.63 g/mol
LogP5.10
Rot. Bonds8

About 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione

3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 163199945) has the molecular formula C28H31F2N3O6S and a molecular weight of 575.63 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
PubChem CID163199945
Molecular FormulaC28H31F2N3O6S
Molecular Weight575.63 g/mol
Exact Mass575.19
IUPAC Name3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(CN1C(=O)N(C2CC(F)(F)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C28H31F2N3O6S/c1-16-22-25(34)33(17-13-28(29,30)14-17)27(35)32(26(22)40-23(16)24-31-9-12-38-24)15-21(39-18-7-10-37-11-8-18)19-5-3-4-6-20(19)36-2/h3-6,9,12,17-18,21-22,26H,7-8,10-11,13-15H2,1-2H3
InChIKeySUTJSUXNHABPQC-UHFFFAOYSA-N
XLogP5.10
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

US10759812, Example 21
CID 155903399
US11186587, Example 31
CID 163199973
US10995099, Example 42
CID 162368973
US10995099, Example 69
CID 162369000
US11186587, Example 1
CID 163199944
US11186587, Example 3
CID 163199946
US11186587, Example 20
CID 163199962
US11186587, Example 21
CID 163199963
US11186587, Example 22
CID 163199964
US10995099, Example 26
CID 166595841
US10995099, Example 33
CID 166596000
2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 118987901

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione (CID 163199945) is 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(CN1C(=O)N(C2CC(F)(F)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SUTJSUXNHABPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O6S/c1-16-22-25(34)33(17-13-28(29,30)14-17)27(35)32(26(22)40-23(16)24-31-9-12-38-24)15-21(39-18-7-10-37-11-8-18)19-5-3-4-6-20(19)36-2/h3-6,9,12,17-18,21-22,26H,7-8,10-11,13-15H2,1-2H3.
What are the key properties of 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?
3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 575.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163199945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).