9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

C16H10ClN3O2S — CID 162469900

IUPAC9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESO=C1c2ccccc2C2(c3cc4ncnc(Cl)c4s3)OCCN12
InChIInChI=1S/C16H10ClN3O2S/c17-14-13-11(18-8-19-14)7-12(23-13)16-10-4-2-1-3-9(10)15(21)20(16)5-6-22-16/h1-4,7-8H,5-6H2
InChIKeyZLYHDPATSWYWPB-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.03
Rot. Bonds1

About 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (PubChem CID 162469900) has the molecular formula C16H10ClN3O2S and a molecular weight of 343.80 g/mol. Its IUPAC name is 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.

Molecular Properties

Compound Name9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
PubChem CID162469900
Molecular FormulaC16H10ClN3O2S
Molecular Weight343.80 g/mol
Exact Mass343.02
IUPAC Name9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
SMILESO=C1c2ccccc2C2(c3cc4ncnc(Cl)c4s3)OCCN12
InChIInChI=1S/C16H10ClN3O2S/c17-14-13-11(18-8-19-14)7-12(23-13)16-10-4-2-1-3-9(10)15(21)20(16)5-6-22-16/h1-4,7-8H,5-6H2
InChIKeyZLYHDPATSWYWPB-UHFFFAOYSA-N
XLogP3.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The IUPAC name of 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (CID 162469900) is 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.
What is the SMILES notation for 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The canonical SMILES for 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is O=C1c2ccccc2C2(c3cc4ncnc(Cl)c4s3)OCCN12.
What is the InChIKey of 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
The InChIKey is ZLYHDPATSWYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S/c17-14-13-11(18-8-19-14)7-12(23-13)16-10-4-2-1-3-9(10)15(21)20(16)5-6-22-16/h1-4,7-8H,5-6H2.
What are the key properties of 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?
9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one has a molecular weight of 343.80 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 162469900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).