ethyl 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]acetate

About ethyl 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]acetate

ethyl 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]acetate (PubChem CID 43849164) has the molecular formula C22H25NO4S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is ethyl 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]acetate.

Molecular Properties

Compound Name	ethyl 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]acetate
PubChem CID	43849164
Molecular Formula	C22H25NO4S2
Molecular Weight	431.58 g/mol
Exact Mass	431.12
IUPAC Name	ethyl 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]acetate
SMILES	CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)C1C3CCC(C3)C1S2
InChI	InChI=1S/C22H25NO4S2/c1-3-27-16(24)11-23-21-20(29-22(23)25)17(12-6-8-15(26-2)9-7-12)18-13-4-5-14(10-13)19(18)28-21/h6-9,13-14,17-19H,3-5,10-11H2,1-2H3/t13?,14?,17-,18?,19?/m0/s1
InChIKey	DRXHDDOLEWVEOY-BRGMLXMMSA-N
XLogP	4.13
TPSA	57.53 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 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]acetate?

The IUPAC name of ethyl 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]acetate (CID 43849164) is ethyl 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]acetate.

What is the SMILES notation for ethyl 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]acetate?

The canonical SMILES for ethyl 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]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)C1C3CCC(C3)C1S2.

What is the InChIKey of ethyl 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]acetate?

The InChIKey is DRXHDDOLEWVEOY-BRGMLXMMSA-N. The full InChI is InChI=1S/C22H25NO4S2/c1-3-27-16(24)11-23-21-20(29-22(23)25)17(12-6-8-15(26-2)9-7-12)18-13-4-5-14(10-13)19(18)28-21/h6-9,13-14,17-19H,3-5,10-11H2,1-2H3/t13?,14?,17-,18?,19?/m0/s1.

What are the key properties of ethyl 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]acetate?

ethyl 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]acetate has a molecular weight of 431.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]acetate is sourced from PubChem (CID 43849164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).