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

C26H24Cl2N2O3S2 — CID 43849209

About N-(3,4-dichlorophenyl)-2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 43849209) has the molecular formula C26H24Cl2N2O3S2 and a molecular weight of 547.53 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 43849209
• Molecular Formula: C26H24Cl2N2O3S2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 546.06
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3SC3C4CCC(C4)C32)cc1
• InChI: InChI=1S/C26H24Cl2N2O3S2/c1-33-17-7-4-13(5-8-17)21-22-14-2-3-15(10-14)23(22)34-25-24(21)35-26(32)30(25)12-20(31)29-16-6-9-18(27)19(28)11-16/h4-9,11,14-15,21-23H,2-3,10,12H2,1H3,(H,29,31)/t14?,15?,21-,22?,23?/m0/s1
• InChIKey: XYAWKQARJLHQHB-WSJZPTQVSA-N
• XLogP: 6.52
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	6.52
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)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 43849209) is N-(3,4-dichlorophenyl)-2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3SC3C4CCC(C4)C32)cc1.

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

The InChIKey is XYAWKQARJLHQHB-WSJZPTQVSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S2/c1-33-17-7-4-13(5-8-17)21-22-14-2-3-15(10-14)23(22)34-25-24(21)35-26(32)30(25)12-20(31)29-16-6-9-18(27)19(28)11-16/h4-9,11,14-15,21-23H,2-3,10,12H2,1H3,(H,29,31)/t14?,15?,21-,22?,23?/m0/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[(9R)-9-(4-methoxyphenyl)-6-oxo-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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 547.53 g/mol, XLogP of 6.52, 5 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)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 43849209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).