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

C33H35N5O7S — CID 163199955

IUPAC1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(CN1C(=O)N(C2CN(C(=O)c3ccccn3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C33H35N5O7S/c1-20-27-31(40)38(21-17-36(18-21)30(39)24-8-5-6-12-34-24)33(41)37(32(27)46-28(20)29-35-13-16-44-29)19-26(45-22-10-14-43-15-11-22)23-7-3-4-9-25(23)42-2/h3-9,12-13,16,21-22,26-27,32H,10-11,14-15,17-19H2,1-2H3
InChIKeyGJPONJGQKVKYCI-UHFFFAOYSA-N
MW645.74 g/mol
LogP4.22
Rot. Bonds9

About 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 163199955) has the molecular formula C33H35N5O7S and a molecular weight of 645.74 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
PubChem CID163199955
Molecular FormulaC33H35N5O7S
Molecular Weight645.74 g/mol
Exact Mass645.23
IUPAC Name1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(CN1C(=O)N(C2CN(C(=O)c3ccccn3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C33H35N5O7S/c1-20-27-31(40)38(21-17-36(18-21)30(39)24-8-5-6-12-34-24)33(41)37(32(27)46-28(20)29-35-13-16-44-29)19-26(45-22-10-14-43-15-11-22)23-7-3-4-9-25(23)42-2/h3-9,12-13,16,21-22,26-27,32H,10-11,14-15,17-19H2,1-2H3
InChIKeyGJPONJGQKVKYCI-UHFFFAOYSA-N
XLogP4.22
TPSA127.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.74
LogP ≤ 54.22
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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione (CID 163199955) is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(CN1C(=O)N(C2CN(C(=O)c3ccccn3)C2)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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GJPONJGQKVKYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O7S/c1-20-27-31(40)38(21-17-36(18-21)30(39)24-8-5-6-12-34-24)33(41)37(32(27)46-28(20)29-35-13-16-44-29)19-26(45-22-10-14-43-15-11-22)23-7-3-4-9-25(23)42-2/h3-9,12-13,16,21-22,26-27,32H,10-11,14-15,17-19H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 645.74 g/mol, XLogP of 4.22, 9 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-[1-(pyridine-2-carbonyl)azetidin-3-yl]-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).