7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H18ClN5O3S — CID 176750579

About 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750579) has the molecular formula C25H18ClN5O3S and a molecular weight of 503.97 g/mol. Its IUPAC name is 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 176750579
• Molecular Formula: C25H18ClN5O3S
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.08
• IUPAC Name: 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cn1ncc2cc(C3CC3)c(-c3nc4sc5c(O)c(Cl)ccc5c4c(=O)n3Cc3cnco3)cc21
• InChI: InChI=1S/C25H18ClN5O3S/c1-30-19-7-17(16(12-2-3-12)6-13(19)8-28-30)23-29-24-20(15-4-5-18(26)21(32)22(15)35-24)25(33)31(23)10-14-9-27-11-34-14/h4-9,11-12,32H,2-3,10H2,1H3
• InChIKey: BCAQFBBYURXZRM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750579) is 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1ncc2cc(C3CC3)c(-c3nc4sc5c(O)c(Cl)ccc5c4c(=O)n3Cc3cnco3)cc21.

What is the InChIKey of 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is BCAQFBBYURXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O3S/c1-30-19-7-17(16(12-2-3-12)6-13(19)8-28-30)23-29-24-20(15-4-5-18(26)21(32)22(15)35-24)25(33)31(23)10-14-9-27-11-34-14/h4-9,11-12,32H,2-3,10H2,1H3.

What are the key properties of 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 503.97 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).