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

C47H29Cl3F2N6O7S2 — CID 177001164

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

7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 177001164) has the molecular formula C47H29Cl3F2N6O7S2 and a molecular weight of 998.27 g/mol. Its IUPAC name is 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 177001164
• Molecular Formula: C47H29Cl3F2N6O7S2
• Molecular Weight: 998.27 g/mol
• Exact Mass: 996.06
• IUPAC Name: 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2cnc(C3CC3c3cc(F)c(F)cc3-c3nc4sc5c(O)c(Cl)ccc5c4c(=O)n3Cc3cnco3)o2)c(C2CC2)cc1Cl
• InChI: InChI=1S/C47H29Cl3F2N6O7S2/c1-63-34-12-27(23(9-31(34)50)18-2-3-18)42-56-45-36(22-5-7-30(49)38(60)40(22)67-45)47(62)58(42)16-20-14-54-43(65-20)28-8-24(28)25-10-32(51)33(52)11-26(25)41-55-44-35(21-4-6-29(48)37(59)39(21)66-44)46(61)57(41)15-19-13-53-17-64-19/h4-7,9-14,17-18,24,28,59-60H,2-3,8,15-16H2,1H3
• InChIKey: JATGKDFPKVELCZ-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 171.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.27
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 177001164) is 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2cnc(C3CC3c3cc(F)c(F)cc3-c3nc4sc5c(O)c(Cl)ccc5c4c(=O)n3Cc3cnco3)o2)c(C2CC2)cc1Cl.

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

The InChIKey is JATGKDFPKVELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29Cl3F2N6O7S2/c1-63-34-12-27(23(9-31(34)50)18-2-3-18)42-56-45-36(22-5-7-30(49)38(60)40(22)67-45)47(62)58(42)16-20-14-54-43(65-20)28-8-24(28)25-10-32(51)33(52)11-26(25)41-55-44-35(21-4-6-29(48)37(59)39(21)66-44)46(61)57(41)15-19-13-53-17-64-19/h4-7,9-14,17-18,24,28,59-60H,2-3,8,15-16H2,1H3.

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

7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 998.27 g/mol, XLogP of 11.75, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(4-chloro-2-cyclopropyl-5-methoxyphenyl)-3-[[2-[2-[2-[7-chloro-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-4,5-difluorophenyl]cyclopropyl]-1,3-oxazol-5-yl]methyl]-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177001164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).