2-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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 16636690) has the molecular formula C27H28N2O3S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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	16636690
Molecular Formula	C27H28N2O3S2
Molecular Weight	492.67 g/mol
Exact Mass	492.15
IUPAC Name	2-[(9S)-9-(2-methoxyphenyl)-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	COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3cccc(C)c3)c2SC2C3CCC(C3)C12
InChI	InChI=1S/C27H28N2O3S2/c1-15-6-5-7-18(12-15)28-21(30)14-29-26-25(34-27(29)31)23(19-8-3-4-9-20(19)32-2)22-16-10-11-17(13-16)24(22)33-26/h3-9,12,16-17,22-24H,10-11,13-14H2,1-2H3,(H,28,30)
InChIKey	RWECOXVXCMCWEJ-UHFFFAOYSA-N
XLogP	5.52
TPSA	60.33 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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 16636690) is 2-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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 COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3cccc(C)c3)c2SC2C3CCC(C3)C12.

What is the InChIKey of 2-[(9S)-9-(2-methoxyphenyl)-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 RWECOXVXCMCWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S2/c1-15-6-5-7-18(12-15)28-21(30)14-29-26-25(34-27(29)31)23(19-8-3-4-9-20(19)32-2)22-16-10-11-17(13-16)24(22)33-26/h3-9,12,16-17,22-24H,10-11,13-14H2,1-2H3,(H,28,30).

What are the key properties of 2-[(9S)-9-(2-methoxyphenyl)-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-[(9S)-9-(2-methoxyphenyl)-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 492.67 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(2-methoxyphenyl)-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 16636690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).