[(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid

C27H23FN6O4S — CID 155057511

About [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid

[(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid (PubChem CID 155057511) has the molecular formula C27H23FN6O4S and a molecular weight of 546.58 g/mol. Its IUPAC name is [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid.

Molecular Properties

• Compound Name: [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
• PubChem CID: 155057511
• Molecular Formula: C27H23FN6O4S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.15
• IUPAC Name: [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid
• SMILES: CCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](CN(C(=O)O)c3cnc(C)nc3)O5)cc(C)cc2n1
• InChI: InChI=1S/C27H23FN6O4S/c1-4-37-22-11-31-23-17(5-13(2)6-20(23)32-22)26-33-21-8-19(28)24-18(25(21)39-26)7-16(38-24)12-34(27(35)36)15-9-29-14(3)30-10-15/h5-6,8-11,16H,4,7,12H2,1-3H3,(H,35,36)/t16-/m1/s1
• InChIKey: YDMKESBJHVDQKM-MRXNPFEDSA-N
• XLogP: 5.34
• TPSA: 123.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?

The IUPAC name of [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid (CID 155057511) is [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid.

What is the SMILES notation for [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?

The canonical SMILES for [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid is CCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](CN(C(=O)O)c3cnc(C)nc3)O5)cc(C)cc2n1.

What is the InChIKey of [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?

The InChIKey is YDMKESBJHVDQKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23FN6O4S/c1-4-37-22-11-31-23-17(5-13(2)6-20(23)32-22)26-33-21-8-19(28)24-18(25(21)39-26)7-16(38-24)12-34(27(35)36)15-9-29-14(3)30-10-15/h5-6,8-11,16H,4,7,12H2,1-3H3,(H,35,36)/t16-/m1/s1.

What are the key properties of [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid?

[(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid has a molecular weight of 546.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl-(2-methylpyrimidin-5-yl)carbamic acid is sourced from PubChem (CID 155057511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).