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

C29H29FN6O5S — CID 134181592

About [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate (PubChem CID 134181592) has the molecular formula C29H29FN6O5S and a molecular weight of 592.65 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-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate
• PubChem CID: 134181592
• Molecular Formula: C29H29FN6O5S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• 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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate
• SMILES: CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc([C@H](C)O)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C29H29FN6O5S/c1-6-39-25-13-31-26-19(7-14(2)8-22(26)35-25)28-36-21-9-20(30)23(10-24(21)42-28)40-16(4)17(5)41-29(38)34-18-11-32-27(15(3)37)33-12-18/h7-13,15-17,37H,6H2,1-5H3,(H,34,38)/t15-,16-,17+/m0/s1
• InChIKey: NBEUGXXCAJHVOH-YESZJQIVSA-N
• XLogP: 6.00
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate (CID 134181592) is [(2R,3S)-3-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate is CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc([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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate?

The InChIKey is NBEUGXXCAJHVOH-YESZJQIVSA-N. The full InChI is InChI=1S/C29H29FN6O5S/c1-6-39-25-13-31-26-19(7-14(2)8-22(26)35-25)28-36-21-9-20(30)23(10-24(21)42-28)40-16(4)17(5)41-29(38)34-18-11-32-27(15(3)37)33-12-18/h7-13,15-17,37H,6H2,1-5H3,(H,34,38)/t15-,16-,17+/m0/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-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate has a molecular weight of 592.65 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134181592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).