[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C28H22FN7O6S — CID 139548273

About [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 139548273) has the molecular formula C28H22FN7O6S and a molecular weight of 603.59 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• PubChem CID: 139548273
• Molecular Formula: C28H22FN7O6S
• Molecular Weight: 603.59 g/mol
• Exact Mass: 603.13
• IUPAC Name: [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C#N)cc2n1
• InChI: InChI=1S/C28H22FN7O6S/c1-39-24-13-31-25-16(6-14(10-30)7-19(25)35-24)26-36-18-8-17(29)22(9-23(18)43-26)41-20-2-3-21(20)42-28(38)34-15-11-32-27(33-12-15)40-5-4-37/h6-9,11-13,20-21,37H,2-5H2,1H3,(H,34,38)/t20-,21+/m1/s1
• InChIKey: OOIXSKJTLBHTIK-RTWAWAEBSA-N
• XLogP: 4.25
• TPSA: 174.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The IUPAC name of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 139548273) is [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The canonical SMILES for [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C#N)cc2n1.

What is the InChIKey of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The InChIKey is OOIXSKJTLBHTIK-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H22FN7O6S/c1-39-24-13-31-25-16(6-14(10-30)7-19(25)35-24)26-36-18-8-17(29)22(9-23(18)43-26)41-20-2-3-21(20)42-28(38)34-15-11-32-27(33-12-15)40-5-4-37/h6-9,11-13,20-21,37H,2-5H2,1H3,(H,34,38)/t20-,21+/m1/s1.

What are the key properties of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 603.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).