(1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C30H31ClN2OS — CID 126172232

About (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126172232) has the molecular formula C30H31ClN2OS and a molecular weight of 503.11 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126172232
• Molecular Formula: C30H31ClN2OS
• Molecular Weight: 503.11 g/mol
• Exact Mass: 502.18
• IUPAC Name: (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(NCCSCc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C30H31ClN2OS/c31-25-9-5-4-8-23(25)18-35-15-14-32-30(34)22-12-13-26-24(17-22)27-20-10-11-21(16-20)28(27)29(33-26)19-6-2-1-3-7-19/h1-9,12-13,17,20-21,27-29,33H,10-11,14-16,18H2,(H,32,34)/t20-,21-,27-,28-,29-/m0/s1
• InChIKey: BJYQZIPIYITHNA-BSQODDMMSA-N
• XLogP: 7.30
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.11
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The IUPAC name of (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126172232) is (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCCSCc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is BJYQZIPIYITHNA-BSQODDMMSA-N. The full InChI is InChI=1S/C30H31ClN2OS/c31-25-9-5-4-8-23(25)18-35-15-14-32-30(34)22-12-13-26-24(17-22)27-20-10-11-21(16-20)28(27)29(33-26)19-6-2-1-3-7-19/h1-9,12-13,17,20-21,27-29,33H,10-11,14-16,18H2,(H,32,34)/t20-,21-,27-,28-,29-/m0/s1.

What are the key properties of (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

(1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 503.11 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11S,12S)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126172232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).