ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate

C21H23NO3S2 — CID 16636709

IUPACethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)C(c1ccccc1)C1C3CCC(C3)C1S2
InChIInChI=1S/C21H23NO3S2/c1-2-25-15(23)11-22-20-19(27-21(22)24)16(12-6-4-3-5-7-12)17-13-8-9-14(10-13)18(17)26-20/h3-7,13-14,16-18H,2,8-11H2,1H3
InChIKeyZZLAOMFJSHLKSH-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.13
Rot. Bonds4

About ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate

ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate (PubChem CID 16636709) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
PubChem CID16636709
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Nameethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)C(c1ccccc1)C1C3CCC(C3)C1S2
InChIInChI=1S/C21H23NO3S2/c1-2-25-15(23)11-22-20-19(27-21(22)24)16(12-6-4-3-5-7-12)17-13-8-9-14(10-13)18(17)26-20/h3-7,13-14,16-18H,2,8-11H2,1H3
InChIKeyZZLAOMFJSHLKSH-UHFFFAOYSA-N
XLogP4.13
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
CID 16636714
ethyl 2-[(9S)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
CID 16636712
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
ethyl 2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
CID 43849175
(1S,2R,9R,10S,11S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250013
N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 43849087
2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 43848966
2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43849102
2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 19249914
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(2-methylphenyl)acetamide
CID 124711203
(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250015
2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
CID 98170820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(9S)-6-oxo-9-phenyl-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-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate (CID 16636709) is ethyl 2-[(9S)-6-oxo-9-phenyl-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-[(9S)-6-oxo-9-phenyl-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-[(9S)-6-oxo-9-phenyl-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(c1ccccc1)C1C3CCC(C3)C1S2.
What is the InChIKey of ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate?
The InChIKey is ZZLAOMFJSHLKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-2-25-15(23)11-22-20-19(27-21(22)24)16(12-6-4-3-5-7-12)17-13-8-9-14(10-13)18(17)26-20/h3-7,13-14,16-18H,2,8-11H2,1H3.
What are the key properties of ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate?
ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate has a molecular weight of 401.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate is sourced from PubChem (CID 16636709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).