3-(1-benzoylazetidin-3-yl)-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

C34H36N4O7S — CID 163199953

IUPAC3-(1-benzoylazetidin-3-yl)-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(C2CN(C(=O)c3ccccc3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C34H36N4O7S/c1-21-28-32(40)38(23-18-36(19-23)31(39)22-8-4-3-5-9-22)34(41)37(33(28)46-29(21)30-35-14-17-44-30)20-27(45-24-12-15-43-16-13-24)25-10-6-7-11-26(25)42-2/h3-11,14,17,23-24,27-28,33H,12-13,15-16,18-20H2,1-2H3
InChIKeyPPNAJBPGFHVFLA-UHFFFAOYSA-N
MW644.75 g/mol
LogP4.83
Rot. Bonds9

About 3-(1-benzoylazetidin-3-yl)-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-(1-benzoylazetidin-3-yl)-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 163199953) has the molecular formula C34H36N4O7S and a molecular weight of 644.75 g/mol. Its IUPAC name is 3-(1-benzoylazetidin-3-yl)-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-(1-benzoylazetidin-3-yl)-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 CID163199953
Molecular FormulaC34H36N4O7S
Molecular Weight644.75 g/mol
Exact Mass644.23
IUPAC Name3-(1-benzoylazetidin-3-yl)-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(C2CN(C(=O)c3ccccc3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C34H36N4O7S/c1-21-28-32(40)38(23-18-36(19-23)31(39)22-8-4-3-5-9-22)34(41)37(33(28)46-29(21)30-35-14-17-44-30)20-27(45-24-12-15-43-16-13-24)25-10-6-7-11-26(25)42-2/h3-11,14,17,23-24,27-28,33H,12-13,15-16,18-20H2,1-2H3
InChIKeyPPNAJBPGFHVFLA-UHFFFAOYSA-N
XLogP4.83
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(1-benzoylazetidin-3-yl)-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzoylazetidin-3-yl)-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-(1-benzoylazetidin-3-yl)-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 163199953) is 3-(1-benzoylazetidin-3-yl)-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-(1-benzoylazetidin-3-yl)-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-(1-benzoylazetidin-3-yl)-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(C2CN(C(=O)c3ccccc3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 3-(1-benzoylazetidin-3-yl)-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 PPNAJBPGFHVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O7S/c1-21-28-32(40)38(23-18-36(19-23)31(39)22-8-4-3-5-9-22)34(41)37(33(28)46-29(21)30-35-14-17-44-30)20-27(45-24-12-15-43-16-13-24)25-10-6-7-11-26(25)42-2/h3-11,14,17,23-24,27-28,33H,12-13,15-16,18-20H2,1-2H3.
What are the key properties of 3-(1-benzoylazetidin-3-yl)-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-(1-benzoylazetidin-3-yl)-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 644.75 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzoylazetidin-3-yl)-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 163199953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).