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

C23H28N4O4S — CID 150047487

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1
InChIInChI=1S/C23H28N4O4S/c1-15-4-3-5-16(12-15)22(28)31-18-13-27(14-18)23-24-19-8-11-32(29)20(19)21(25-23)26(2)17-6-9-30-10-7-17/h3-5,12,17-18H,6-11,13-14H2,1-2H3
InChIKeyDKOYSKSBWXKRAU-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.11
Rot. Bonds5

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

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methylbenzoate (PubChem CID 150047487) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 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-methylbenzoate.

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-methylbenzoate
PubChem CID150047487
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1
InChIInChI=1S/C23H28N4O4S/c1-15-4-3-5-16(12-15)22(28)31-18-13-27(14-18)23-24-19-8-11-32(29)20(19)21(25-23)26(2)17-6-9-30-10-7-17/h3-5,12,17-18H,6-11,13-14H2,1-2H3
InChIKeyDKOYSKSBWXKRAU-UHFFFAOYSA-N
XLogP2.11
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-methylbenzoate?
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-methylbenzoate (CID 150047487) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methylbenzoate.
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-methylbenzoate?
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-methylbenzoate is Cc1cccc(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-methylbenzoate?
The InChIKey is DKOYSKSBWXKRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-4-3-5-16(12-15)22(28)31-18-13-27(14-18)23-24-19-8-11-32(29)20(19)21(25-23)26(2)17-6-9-30-10-7-17/h3-5,12,17-18H,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-methylbenzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-methylbenzoate has a molecular weight of 456.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylbenzoate is sourced from PubChem (CID 150047487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).