[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate

C23H28N4O5S — CID 151302458

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1
InChIInChI=1S/C23H28N4O5S/c1-26(16-6-9-31-10-7-16)21-20-19(8-11-33(20)29)24-23(25-21)27-13-18(14-27)32-22(28)15-4-3-5-17(12-15)30-2/h3-5,12,16,18H,6-11,13-14H2,1-2H3
InChIKeyOCSBQJYQACVIQZ-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.81
Rot. Bonds6

About [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate (PubChem CID 151302458) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate
PubChem CID151302458
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1
InChIInChI=1S/C23H28N4O5S/c1-26(16-6-9-31-10-7-16)21-20-19(8-11-33(20)29)24-23(25-21)27-13-18(14-27)32-22(28)15-4-3-5-17(12-15)30-2/h3-5,12,16,18H,6-11,13-14H2,1-2H3
InChIKeyOCSBQJYQACVIQZ-UHFFFAOYSA-N
XLogP1.81
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate with MolForge

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Related Compounds

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CID 138490427
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CID 149633166
US11365204, Example 53
CID 150036018
US11365204, Example 25
CID 150047487
US11365204, Example 60
CID 150468821
US11365204, Example 58
CID 150544963
US11365204, Example 41
CID 150931618
US11365204, Example 42
CID 151013058
US11365204, Example 16
CID 151151231
US11365204, Example 59
CID 151176569

Frequently Asked Questions

What is the IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate?
The IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate (CID 151302458) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate?
The canonical SMILES for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1.
What is the InChIKey of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate?
The InChIKey is OCSBQJYQACVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-26(16-6-9-31-10-7-16)21-20-19(8-11-33(20)29)24-23(25-21)27-13-18(14-27)32-22(28)15-4-3-5-17(12-15)30-2/h3-5,12,16,18H,6-11,13-14H2,1-2H3.
What are the key properties of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate has a molecular weight of 472.57 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methoxybenzoate is sourced from PubChem (CID 151302458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).