2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate

C28H27FN4O4S — CID 156516442

About 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate

2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate (PubChem CID 156516442) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
• PubChem CID: 156516442
• Molecular Formula: C28H27FN4O4S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate
• SMILES: C=C=C[C@@]1(CNC(=O)OCC(C)C)Cc2c(c(F)cc3nc(-c4cc(C)cc5nc(OC)cnc45)sc23)O1
• InChI: InChI=1S/C28H27FN4O4S/c1-6-7-28(14-31-27(34)36-13-15(2)3)11-18-24(37-28)19(29)10-21-25(18)38-26(33-21)17-8-16(4)9-20-23(17)30-12-22(32-20)35-5/h7-10,12,15H,1,11,13-14H2,2-5H3,(H,31,34)/t28-/m0/s1
• InChIKey: FECUPMSNGVFOLG-NDEPHWFRSA-N
• XLogP: 5.76
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate?

The IUPAC name of 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate (CID 156516442) is 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate is C=C=C[C@@]1(CNC(=O)OCC(C)C)Cc2c(c(F)cc3nc(-c4cc(C)cc5nc(OC)cnc45)sc23)O1.

What is the InChIKey of 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate?

The InChIKey is FECUPMSNGVFOLG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-6-7-28(14-31-27(34)36-13-15(2)3)11-18-24(37-28)19(29)10-21-25(18)38-26(33-21)17-8-16(4)9-20-23(17)30-12-22(32-20)35-5/h7-10,12,15H,1,11,13-14H2,2-5H3,(H,31,34)/t28-/m0/s1.

What are the key properties of 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate?

2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate has a molecular weight of 534.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[[(7R)-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7-propa-1,2-dienyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl]carbamate is sourced from PubChem (CID 156516442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).