2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide

About 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide

2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 19253732) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name	2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
PubChem CID	19253732
Molecular Formula	C30H28N2O4S2
Molecular Weight	544.70 g/mol
Exact Mass	544.15
IUPAC Name	2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
SMILES	COc1cc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)ccc1OCC(=O)Nc1cccc2ccccc12
InChI	InChI=1S/C30H28N2O4S2/c1-35-23-14-18(26-25-17-9-10-19(13-17)27(25)37-29-28(26)38-30(34)32-29)11-12-22(23)36-15-24(33)31-21-8-4-6-16-5-2-3-7-20(16)21/h2-8,11-12,14,17,19,25-27H,9-10,13,15H2,1H3,(H,31,33)(H,32,34)
InChIKey	DRGMNOUMDCMPSD-UHFFFAOYSA-N
XLogP	6.27
TPSA	80.42 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 19253732) is 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)ccc1OCC(=O)Nc1cccc2ccccc12.

What is the InChIKey of 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The InChIKey is DRGMNOUMDCMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-35-23-14-18(26-25-17-9-10-19(13-17)27(25)37-29-28(26)38-30(34)32-29)11-12-22(23)36-15-24(33)31-21-8-4-6-16-5-2-3-7-20(16)21/h2-8,11-12,14,17,19,25-27H,9-10,13,15H2,1H3,(H,31,33)(H,32,34).

What are the key properties of 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 544.70 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19253732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).