5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile

C25H15ClF2N4OS2 — CID 177001126

About 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile

5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile (PubChem CID 177001126) has the molecular formula C25H15ClF2N4OS2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile
• PubChem CID: 177001126
• Molecular Formula: C25H15ClF2N4OS2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.03
• IUPAC Name: 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile
• SMILES: Cc1c(Cl)ccc2c1sc1nc(-c3cc(F)c(F)cc3C3CC3)n(Cc3cnc(C#N)s3)c(=O)c12
• InChI: InChI=1S/C25H15ClF2N4OS2/c1-11-17(26)5-4-14-21-24(35-22(11)14)31-23(16-7-19(28)18(27)6-15(16)12-2-3-12)32(25(21)33)10-13-9-30-20(8-29)34-13/h4-7,9,12H,2-3,10H2,1H3
• InChIKey: GPHMOHDNWKWAML-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 71.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile?

The IUPAC name of 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile (CID 177001126) is 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile.

What is the SMILES notation for 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile?

The canonical SMILES for 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile is Cc1c(Cl)ccc2c1sc1nc(-c3cc(F)c(F)cc3C3CC3)n(Cc3cnc(C#N)s3)c(=O)c12.

What is the InChIKey of 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile?

The InChIKey is GPHMOHDNWKWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2N4OS2/c1-11-17(26)5-4-14-21-24(35-22(11)14)31-23(16-7-19(28)18(27)6-15(16)12-2-3-12)32(25(21)33)10-13-9-30-20(8-29)34-13/h4-7,9,12H,2-3,10H2,1H3.

What are the key properties of 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile?

5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 525.01 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-methyl-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 177001126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).