[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate

C30H31FN6O6S — CID 139522779

About [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate

[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate (PubChem CID 139522779) has the molecular formula C30H31FN6O6S and a molecular weight of 622.68 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
• PubChem CID: 139522779
• Molecular Formula: C30H31FN6O6S
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.20
• IUPAC Name: [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
• SMILES: CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(OC[C@@H](C)O)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H31FN6O6S/c1-6-40-26-13-32-27-20(7-15(2)8-23(27)36-26)28-37-22-9-21(31)24(10-25(22)44-28)42-17(4)18(5)43-30(39)35-19-11-33-29(34-12-19)41-14-16(3)38/h7-13,16-18,38H,6,14H2,1-5H3,(H,35,39)/t16-,17+,18-/m1/s1
• InChIKey: OGEDOXSDXXLVGW-FGTMMUONSA-N
• XLogP: 5.71
• TPSA: 150.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate (CID 139522779) is [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate.

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

The canonical SMILES for [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate is CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(OC[C@@H](C)O)nc5)cc4s3)cc(C)cc2n1.

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

The InChIKey is OGEDOXSDXXLVGW-FGTMMUONSA-N. The full InChI is InChI=1S/C30H31FN6O6S/c1-6-40-26-13-32-27-20(7-15(2)8-23(27)36-26)28-37-22-9-21(31)24(10-25(22)44-28)42-17(4)18(5)43-30(39)35-19-11-33-29(34-12-19)41-14-16(3)38/h7-13,16-18,38H,6,14H2,1-5H3,(H,35,39)/t16-,17+,18-/m1/s1.

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

[(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate has a molecular weight of 622.68 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139522779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).