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

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

2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19253790) has the molecular formula C26H25BrN2O3S2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name	2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID	19253790
Molecular Formula	C26H25BrN2O3S2
Molecular Weight	557.54 g/mol
Exact Mass	556.05
IUPAC Name	2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
SMILES	Cc1ccc(NC(=O)COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)cc1
InChI	InChI=1S/C26H25BrN2O3S2/c1-13-2-7-17(8-3-13)28-20(30)12-32-19-9-6-16(27)11-18(19)22-21-14-4-5-15(10-14)23(21)33-25-24(22)34-26(31)29-25/h2-3,6-9,11,14-15,21-23H,4-5,10,12H2,1H3,(H,28,30)(H,29,31)
InChIKey	KNQPZQPQAAFUKT-UHFFFAOYSA-N
XLogP	6.18
TPSA	71.19 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
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-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide (CID 19253790) is 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)cc1.

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

The InChIKey is KNQPZQPQAAFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3S2/c1-13-2-7-17(8-3-13)28-20(30)12-32-19-9-6-16(27)11-18(19)22-21-14-4-5-15(10-14)23(21)33-25-24(22)34-26(31)29-25/h2-3,6-9,11,14-15,21-23H,4-5,10,12H2,1H3,(H,28,30)(H,29,31).

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

2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 557.54 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19253790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).