S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C31H33ClF2N2O3S — CID 76774676

About S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 76774676) has the molecular formula C31H33ClF2N2O3S and a molecular weight of 587.13 g/mol. Its IUPAC name is S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

• Compound Name: S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 76774676
• Molecular Formula: C31H33ClF2N2O3S
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.19
• IUPAC Name: S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: CC12C=CC(=O)C=C1C(F)CC1C3CC4CN(Cc5cccc(Cl)c5)CC4(C(=O)SCC#N)C3(C)CC(O)C12F
• InChI: InChI=1S/C31H33ClF2N2O3S/c1-28-7-6-21(37)12-24(28)25(33)13-23-22-11-19-16-36(15-18-4-3-5-20(32)10-18)17-30(19,27(39)40-9-8-35)29(22,2)14-26(38)31(23,28)34/h3-7,10,12,19,22-23,25-26,38H,9,11,13-17H2,1-2H3
• InChIKey: GMIHTOSIYVCHNV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The IUPAC name of S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 76774676) is S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

What is the SMILES notation for S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The canonical SMILES for S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is CC12C=CC(=O)C=C1C(F)CC1C3CC4CN(Cc5cccc(Cl)c5)CC4(C(=O)SCC#N)C3(C)CC(O)C12F.

What is the InChIKey of S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is GMIHTOSIYVCHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N2O3S/c1-28-7-6-21(37)12-24(28)25(33)13-23-22-11-19-16-36(15-18-4-3-5-20(32)10-18)17-30(19,27(39)40-9-8-35)29(22,2)14-26(38)31(23,28)34/h3-7,10,12,19,22-23,25-26,38H,9,11,13-17H2,1-2H3.

What are the key properties of S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 587.13 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 76774676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).