9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

C30H22ClN5O4S — CID 159643701

About 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one

9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (PubChem CID 159643701) has the molecular formula C30H22ClN5O4S and a molecular weight of 584.06 g/mol. Its IUPAC name is 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one.

Molecular Properties

• Compound Name: 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
• PubChem CID: 159643701
• Molecular Formula: C30H22ClN5O4S
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.11
• IUPAC Name: 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
• SMILES: O=C1c2ccccc2C2(c3cc4ncnc(-c5cc(Cl)cc6c5O[C@@H](c5onc7c5CNCC7)C6)c4s3)OCCN12
• InChI: InChI=1S/C30H22ClN5O4S/c31-16-9-15-10-23(27-19-13-32-6-5-21(19)35-40-27)39-26(15)18(11-16)25-28-22(33-14-34-25)12-24(41-28)30-20-4-2-1-3-17(20)29(37)36(30)7-8-38-30/h1-4,9,11-12,14,23,32H,5-8,10,13H2/t23-,30?/m1/s1
• InChIKey: MQRLJLMYCKMTRC-ZCQJSQKNSA-N
• XLogP: 5.01
• TPSA: 102.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?

The IUPAC name of 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one (CID 159643701) is 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[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-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?

The canonical SMILES for 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is O=C1c2ccccc2C2(c3cc4ncnc(-c5cc(Cl)cc6c5O[C@@H](c5onc7c5CNCC7)C6)c4s3)OCCN12.

What is the InChIKey of 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?

The InChIKey is MQRLJLMYCKMTRC-ZCQJSQKNSA-N. The full InChI is InChI=1S/C30H22ClN5O4S/c31-16-9-15-10-23(27-19-13-32-6-5-21(19)35-40-27)39-26(15)18(11-16)25-28-22(33-14-34-25)12-24(41-28)30-20-4-2-1-3-17(20)29(37)36(30)7-8-38-30/h1-4,9,11-12,14,23,32H,5-8,10,13H2/t23-,30?/m1/s1.

What are the key properties of 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one?

9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one has a molecular weight of 584.06 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9b-[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 159643701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).