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]-N-naphthalen-2-ylacetamide

About 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]-N-naphthalen-2-ylacetamide

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]-N-naphthalen-2-ylacetamide (PubChem CID 43849194) has the molecular formula C30H28N2O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 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]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name	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]-N-naphthalen-2-ylacetamide
PubChem CID	43849194
Molecular Formula	C30H28N2O3S2
Molecular Weight	528.70 g/mol
Exact Mass	528.15
IUPAC Name	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]-N-naphthalen-2-ylacetamide
SMILES	COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C4CCC(C4)C32)cc1
InChI	InChI=1S/C30H28N2O3S2/c1-35-23-12-9-18(10-13-23)25-26-20-6-7-21(14-20)27(26)36-29-28(25)37-30(34)32(29)16-24(33)31-22-11-8-17-4-2-3-5-19(17)15-22/h2-5,8-13,15,20-21,25-27H,6-7,14,16H2,1H3,(H,31,33)/t20?,21?,25-,26?,27?/m0/s1
InChIKey	FZQQAKXMRSDJEL-XOOSBQSQSA-N
XLogP	6.36
TPSA	60.33 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	6.36
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-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 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]-N-naphthalen-2-ylacetamide (CID 43849194) is 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]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 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]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 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]-N-naphthalen-2-ylacetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C4CCC(C4)C32)cc1.

What is the InChIKey of 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]-N-naphthalen-2-ylacetamide?

The InChIKey is FZQQAKXMRSDJEL-XOOSBQSQSA-N. The full InChI is InChI=1S/C30H28N2O3S2/c1-35-23-12-9-18(10-13-23)25-26-20-6-7-21(14-20)27(26)36-29-28(25)37-30(34)32(29)16-24(33)31-22-11-8-17-4-2-3-5-19(17)15-22/h2-5,8-13,15,20-21,25-27H,6-7,14,16H2,1H3,(H,31,33)/t20?,21?,25-,26?,27?/m0/s1.

What are the key properties of 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]-N-naphthalen-2-ylacetamide?

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]-N-naphthalen-2-ylacetamide has a molecular weight of 528.70 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 43849194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).