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

C25H18ClF2N3O4S — CID 176750665

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

7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750665) has the molecular formula C25H18ClF2N3O4S and a molecular weight of 529.95 g/mol. Its IUPAC name is 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 176750665
• Molecular Formula: C25H18ClF2N3O4S
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.07
• IUPAC Name: 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2nc3sc4c(O)c(Cl)cc(C(F)F)c4c3c(=O)n2Cc2cnco2)c(C2CC2)c1
• InChI: InChI=1S/C25H18ClF2N3O4S/c1-34-12-4-5-14(15(6-12)11-2-3-11)23-30-24-19(25(33)31(23)9-13-8-29-10-35-13)18-16(22(27)28)7-17(26)20(32)21(18)36-24/h4-8,10-11,22,32H,2-3,9H2,1H3
• InChIKey: FTAGJUXTVWMFKJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750665) is 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-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-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)c(Cl)cc(C(F)F)c4c3c(=O)n2Cc2cnco2)c(C2CC2)c1.

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

The InChIKey is FTAGJUXTVWMFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N3O4S/c1-34-12-4-5-14(15(6-12)11-2-3-11)23-30-24-19(25(33)31(23)9-13-8-29-10-35-13)18-16(22(27)28)7-17(26)20(32)21(18)36-24/h4-8,10-11,22,32H,2-3,9H2,1H3.

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

7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 529.95 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).