[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate

C34H34FN3O4S2 — CID 143785027

About [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate

[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate (PubChem CID 143785027) has the molecular formula C34H34FN3O4S2 and a molecular weight of 631.80 g/mol. Its IUPAC name is [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate
• PubChem CID: 143785027
• Molecular Formula: C34H34FN3O4S2
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.20
• IUPAC Name: [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2C(O)CC2(C)[C@H]1CCC2(OC(=O)c1cccs1)C(=O)SCC#N
• InChI: InChI=1S/C34H34FN3O4S2/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)44-15-13-36,33(25,2)18-27(39)29(24)32)42-30(40)28-4-3-14-43-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3/t24?,25-,27?,29+,32?,33?,34?/m0/s1
• InChIKey: OXPGUEUZTCTIPQ-KANQMDEASA-N
• XLogP: 6.60
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate?

The IUPAC name of [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate (CID 143785027) is [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate.

What is the SMILES notation for [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate?

The canonical SMILES for [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2C(O)CC2(C)[C@H]1CCC2(OC(=O)c1cccs1)C(=O)SCC#N.

What is the InChIKey of [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate?

The InChIKey is OXPGUEUZTCTIPQ-KANQMDEASA-N. The full InChI is InChI=1S/C34H34FN3O4S2/c1-32-17-20-19-37-38(23-8-6-22(35)7-9-23)26(20)16-21(32)5-10-24-25-11-12-34(31(41)44-15-13-36,33(25,2)18-27(39)29(24)32)42-30(40)28-4-3-14-43-28/h3-4,6-9,14,16,19,24-25,27,29,39H,5,10-12,15,17-18H2,1-2H3/t24?,25-,27?,29+,32?,33?,34?/m0/s1.

What are the key properties of [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate?

[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate has a molecular weight of 631.80 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate is sourced from PubChem (CID 143785027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).