[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate

C33H26ClF2N7O5S — CID 139522504

About [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate (PubChem CID 139522504) has the molecular formula C33H26ClF2N7O5S and a molecular weight of 706.13 g/mol. Its IUPAC name is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate
• PubChem CID: 139522504
• Molecular Formula: C33H26ClF2N7O5S
• Molecular Weight: 706.13 g/mol
• Exact Mass: 705.14
• IUPAC Name: [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(NC(=O)c6ccc(F)c(Cl)c6)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C33H26ClF2N7O5S/c1-15-7-20(29-25(8-15)41-28(46-4)14-37-29)31-42-24-10-23(36)26(11-27(24)49-31)47-16(2)17(3)48-33(45)40-19-12-38-32(39-13-19)43-30(44)18-5-6-22(35)21(34)9-18/h5-14,16-17H,1-4H3,(H,40,45)(H,38,39,43,44)/t16-,17+/m0/s1
• InChIKey: PVNYQCJNBHHBOF-DLBZAZTESA-N
• XLogP: 7.60
• TPSA: 150.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.13
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate?

The IUPAC name of [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate (CID 139522504) is [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate?

The canonical SMILES for [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(NC(=O)c6ccc(F)c(Cl)c6)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate?

The InChIKey is PVNYQCJNBHHBOF-DLBZAZTESA-N. The full InChI is InChI=1S/C33H26ClF2N7O5S/c1-15-7-20(29-25(8-15)41-28(46-4)14-37-29)31-42-24-10-23(36)26(11-27(24)49-31)47-16(2)17(3)48-33(45)40-19-12-38-32(39-13-19)43-30(44)18-5-6-22(35)21(34)9-18/h5-14,16-17H,1-4H3,(H,40,45)(H,38,39,43,44)/t16-,17+/m0/s1.

What are the key properties of [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate?

[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate has a molecular weight of 706.13 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139522504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).