N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide

C30H27BrN2O8S — CID 44512262

About N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide

N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide (PubChem CID 44512262) has the molecular formula C30H27BrN2O8S and a molecular weight of 655.52 g/mol. Its IUPAC name is N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide.

Molecular Properties

• Compound Name: N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide
• PubChem CID: 44512262
• Molecular Formula: C30H27BrN2O8S
• Molecular Weight: 655.52 g/mol
• Exact Mass: 654.07
• IUPAC Name: N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccccc3Br)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C30H27BrN2O8S/c1-36-22-8-14(9-23(37-2)27(22)38-3)24-16-10-20-21(41-13-40-20)11-17(16)26(18-12-39-29(35)25(18)24)32-30(42)33-28(34)15-6-4-5-7-19(15)31/h4-11,18,24-26H,12-13H2,1-3H3,(H2,32,33,34,42)/t18-,24+,25-,26+/m0/s1
• InChIKey: ANVPBMBPSZWYBE-YSQWDHOWSA-N
• XLogP: 4.48
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide?

The IUPAC name of N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide (CID 44512262) is N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide.

What is the SMILES notation for N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide?

The canonical SMILES for N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3ccccc3Br)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide?

The InChIKey is ANVPBMBPSZWYBE-YSQWDHOWSA-N. The full InChI is InChI=1S/C30H27BrN2O8S/c1-36-22-8-14(9-23(37-2)27(22)38-3)24-16-10-20-21(41-13-40-20)11-17(16)26(18-12-39-29(35)25(18)24)32-30(42)33-28(34)15-6-4-5-7-19(15)31/h4-11,18,24-26H,12-13H2,1-3H3,(H2,32,33,34,42)/t18-,24+,25-,26+/m0/s1.

What are the key properties of N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide?

N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide has a molecular weight of 655.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide is sourced from PubChem (CID 44512262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).