3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one

C30H35ClN4O6S — CID 137417244

IUPAC3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)N1CCC1)C(O)N2C[C@H](OC1CCOCC1)c1ccccc1Cl
InChIInChI=1S/C30H35ClN4O6S/c1-18-23-26(36)35(30(2,3)28(37)33-12-6-13-33)29(38)34(27(23)42-24(18)25-32-11-16-40-25)17-22(20-7-4-5-8-21(20)31)41-19-9-14-39-15-10-19/h4-5,7-8,11,16,19,22,29,38H,6,9-10,12-15,17H2,1-3H3/t22-,29?/m0/s1
InChIKeyGVSVJPFCZOVKCR-RBQQCVMASA-N
MW615.15 g/mol
LogP4.85
Rot. Bonds8

About 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one

3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 137417244) has the molecular formula C30H35ClN4O6S and a molecular weight of 615.15 g/mol. Its IUPAC name is 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
PubChem CID137417244
Molecular FormulaC30H35ClN4O6S
Molecular Weight615.15 g/mol
Exact Mass614.20
IUPAC Name3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)N1CCC1)C(O)N2C[C@H](OC1CCOCC1)c1ccccc1Cl
InChIInChI=1S/C30H35ClN4O6S/c1-18-23-26(36)35(30(2,3)28(37)33-12-6-13-33)29(38)34(27(23)42-24(18)25-32-11-16-40-25)17-22(20-7-4-5-8-21(20)31)41-19-9-14-39-15-10-19/h4-5,7-8,11,16,19,22,29,38H,6,9-10,12-15,17H2,1-3H3/t22-,29?/m0/s1
InChIKeyGVSVJPFCZOVKCR-RBQQCVMASA-N
XLogP4.85
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.15
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one (CID 137417244) is 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)N1CCC1)C(O)N2C[C@H](OC1CCOCC1)c1ccccc1Cl.
What is the InChIKey of 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GVSVJPFCZOVKCR-RBQQCVMASA-N. The full InChI is InChI=1S/C30H35ClN4O6S/c1-18-23-26(36)35(30(2,3)28(37)33-12-6-13-33)29(38)34(27(23)42-24(18)25-32-11-16-40-25)17-22(20-7-4-5-8-21(20)31)41-19-9-14-39-15-10-19/h4-5,7-8,11,16,19,22,29,38H,6,9-10,12-15,17H2,1-3H3/t22-,29?/m0/s1.
What are the key properties of 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 615.15 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137417244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).