3-[3-(2-fluoroethoxy)cyclobutyl]-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

C30H36FN3O7S — CID 163199973

IUPAC3-[3-(2-fluoroethoxy)cyclobutyl]-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(OCCF)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C30H36FN3O7S/c1-18-25-28(35)34(19-15-21(16-19)39-13-9-31)30(36)33(29(25)42-26(18)27-32-10-14-40-27)17-24(41-20-7-11-38-12-8-20)22-5-3-4-6-23(22)37-2/h3-6,10,14,19-21,24-25,29H,7-9,11-13,15-17H2,1-2H3
InChIKeyVREUORIZNQBUMJ-UHFFFAOYSA-N
MW601.70 g/mol
LogP4.82
Rot. Bonds11

About 3-[3-(2-fluoroethoxy)cyclobutyl]-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-(2-fluoroethoxy)cyclobutyl]-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 163199973) has the molecular formula C30H36FN3O7S and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[3-(2-fluoroethoxy)cyclobutyl]-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-(2-fluoroethoxy)cyclobutyl]-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 CID163199973
Molecular FormulaC30H36FN3O7S
Molecular Weight601.70 g/mol
Exact Mass601.23
IUPAC Name3-[3-(2-fluoroethoxy)cyclobutyl]-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(OCCF)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C30H36FN3O7S/c1-18-25-28(35)34(19-15-21(16-19)39-13-9-31)30(36)33(29(25)42-26(18)27-32-10-14-40-27)17-24(41-20-7-11-38-12-8-20)22-5-3-4-6-23(22)37-2/h3-6,10,14,19-21,24-25,29H,7-9,11-13,15-17H2,1-2H3
InChIKeyVREUORIZNQBUMJ-UHFFFAOYSA-N
XLogP4.82
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-(2-fluoroethoxy)cyclobutyl]-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 17
CID 155903395
US10759812, Example 21
CID 155903399
US11186587, Example 2
CID 163199945
US10759812, Example 29
CID 155903404
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoroethoxy)cyclobutyl]-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-(2-fluoroethoxy)cyclobutyl]-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 163199973) is 3-[3-(2-fluoroethoxy)cyclobutyl]-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-(2-fluoroethoxy)cyclobutyl]-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-(2-fluoroethoxy)cyclobutyl]-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(OCCF)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 3-[3-(2-fluoroethoxy)cyclobutyl]-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 VREUORIZNQBUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O7S/c1-18-25-28(35)34(19-15-21(16-19)39-13-9-31)30(36)33(29(25)42-26(18)27-32-10-14-40-27)17-24(41-20-7-11-38-12-8-20)22-5-3-4-6-23(22)37-2/h3-6,10,14,19-21,24-25,29H,7-9,11-13,15-17H2,1-2H3.
What are the key properties of 3-[3-(2-fluoroethoxy)cyclobutyl]-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-(2-fluoroethoxy)cyclobutyl]-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 601.70 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoroethoxy)cyclobutyl]-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 163199973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).