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

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

2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide (PubChem CID 4912731) has the molecular formula C26H25ClN2O2S2 and a molecular weight of 497.09 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name	2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
PubChem CID	4912731
Molecular Formula	C26H25ClN2O2S2
Molecular Weight	497.09 g/mol
Exact Mass	496.10
IUPAC Name	2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
SMILES	Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C4CCC(C4)C2S3)c1
InChI	InChI=1S/C26H25ClN2O2S2/c1-14-3-2-4-19(11-14)28-20(30)13-29-25-24(33-26(29)31)21(15-7-9-18(27)10-8-15)22-16-5-6-17(12-16)23(22)32-25/h2-4,7-11,16-17,21-23H,5-6,12-13H2,1H3,(H,28,30)
InChIKey	OIABOPRIYUXOBS-UHFFFAOYSA-N
XLogP	6.16
TPSA	51.10 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.09
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide (CID 4912731) is 2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(Cl)cc2)C2C4CCC(C4)C2S3)c1.

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

The InChIKey is OIABOPRIYUXOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S2/c1-14-3-2-4-19(11-14)28-20(30)13-29-25-24(33-26(29)31)21(15-7-9-18(27)10-8-15)22-16-5-6-17(12-16)23(22)32-25/h2-4,7-11,16-17,21-23H,5-6,12-13H2,1H3,(H,28,30).

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

2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 497.09 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4912731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).