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

C29H25ClN2O8S — CID 51357639

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

N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide (PubChem CID 51357639) has the molecular formula C29H25ClN2O8S and a molecular weight of 597.05 g/mol. Its IUPAC name is N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide
• PubChem CID: 51357639
• Molecular Formula: C29H25ClN2O8S
• Molecular Weight: 597.05 g/mol
• Exact Mass: 596.10
• IUPAC Name: N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccc(Cl)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C29H25ClN2O8S/c1-36-21-7-14(8-22(37-2)26(21)33)23-16-9-19-20(40-12-39-19)10-17(16)25(18-11-38-28(35)24(18)23)31-29(41)32-27(34)13-4-3-5-15(30)6-13/h3-10,18,23-25,33H,11-12H2,1-2H3,(H2,31,32,34,41)/t18-,23+,24-,25+/m0/s1
• InChIKey: UZABWZQNAKHWRO-LVEBQJTPSA-N
• XLogP: 4.07
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.05
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide?

The IUPAC name of N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide (CID 51357639) is N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide.

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

The canonical SMILES for N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccc(Cl)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.

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

The InChIKey is UZABWZQNAKHWRO-LVEBQJTPSA-N. The full InChI is InChI=1S/C29H25ClN2O8S/c1-36-21-7-14(8-22(37-2)26(21)33)23-16-9-19-20(40-12-39-19)10-17(16)25(18-11-38-28(35)24(18)23)31-29(41)32-27(34)13-4-3-5-15(30)6-13/h3-10,18,23-25,33H,11-12H2,1-2H3,(H2,31,32,34,41)/t18-,23+,24-,25+/m0/s1.

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

N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide has a molecular weight of 597.05 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-3-chlorobenzamide is sourced from PubChem (CID 51357639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).