N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

C24H22ClN3O2S2 — CID 43848971

About N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 43848971) has the molecular formula C24H22ClN3O2S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 43848971
• Molecular Formula: C24H22ClN3O2S2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.08
• IUPAC Name: N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)C1C3CCC(C3)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H22ClN3O2S2/c25-16-5-7-17(8-6-16)27-18(29)12-28-23-22(32-24(28)30)20(15-2-1-9-26-11-15)19-13-3-4-14(10-13)21(19)31-23/h1-2,5-9,11,13-14,19-21H,3-4,10,12H2,(H,27,29)/t13?,14?,19?,20-,21?/m0/s1
• InChIKey: YTNXXNPCKAMAQV-FEAXKYLBSA-N
• XLogP: 5.25
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 43848971) is N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)C1C3CCC(C3)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The InChIKey is YTNXXNPCKAMAQV-FEAXKYLBSA-N. The full InChI is InChI=1S/C24H22ClN3O2S2/c25-16-5-7-17(8-6-16)27-18(29)12-28-23-22(32-24(28)30)20(15-2-1-9-26-11-15)19-13-3-4-14(10-13)21(19)31-23/h1-2,5-9,11,13-14,19-21H,3-4,10,12H2,(H,27,29)/t13?,14?,19?,20-,21?/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 484.05 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(9R)-6-oxo-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 43848971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).