N-(3,4-dichlorophenyl)-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

C24H21Cl2N3O2S2 — CID 43849211

About N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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 43849211) has the molecular formula C24H21Cl2N3O2S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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: 43849211
• Molecular Formula: C24H21Cl2N3O2S2
• Molecular Weight: 518.49 g/mol
• Exact Mass: 517.05
• IUPAC Name: N-(3,4-dichlorophenyl)-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)c(Cl)c1
• InChI: InChI=1S/C24H21Cl2N3O2S2/c25-16-6-5-15(9-17(16)26)28-18(30)11-29-23-22(33-24(29)31)20(14-2-1-7-27-10-14)19-12-3-4-13(8-12)21(19)32-23/h1-2,5-7,9-10,12-13,19-21H,3-4,8,11H2,(H,28,30)/t12?,13?,19?,20-,21?/m0/s1
• InChIKey: LKLMOUUGTQQYTA-AOTOESHXSA-N
• XLogP: 5.90
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.90
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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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 43849211) is N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-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 LKLMOUUGTQQYTA-AOTOESHXSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S2/c25-16-6-5-15(9-17(16)26)28-18(30)11-29-23-22(33-24(29)31)20(14-2-1-7-27-10-14)19-12-3-4-13(8-12)21(19)32-23/h1-2,5-7,9-10,12-13,19-21H,3-4,8,11H2,(H,28,30)/t12?,13?,19?,20-,21?/m0/s1.

What are the key properties of N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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 518.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-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 43849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).