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

C21H22FNO3S2 — CID 16636714

IUPACethyl 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
SMILESCCOC(=O)Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C3CCC(C3)C1S2
InChIInChI=1S/C21H22FNO3S2/c1-2-26-15(24)10-23-20-19(28-21(23)25)16(11-5-7-14(22)8-6-11)17-12-3-4-13(9-12)18(17)27-20/h5-8,12-13,16-18H,2-4,9-10H2,1H3
InChIKeySUVHDTQSOZATKN-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.26
Rot. Bonds4

About 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

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 (PubChem CID 16636714) has the molecular formula C21H22FNO3S2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID16636714
Molecular FormulaC21H22FNO3S2
Molecular Weight419.54 g/mol
Exact Mass419.10
IUPAC Nameethyl 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
SMILESCCOC(=O)Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C3CCC(C3)C1S2
InChIInChI=1S/C21H22FNO3S2/c1-2-26-15(24)10-23-20-19(28-21(23)25)16(11-5-7-14(22)8-6-11)17-12-3-4-13(9-12)18(17)27-20/h5-8,12-13,16-18H,2-4,9-10H2,1H3
InChIKeySUVHDTQSOZATKN-UHFFFAOYSA-N
XLogP4.26
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 43849003
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-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide
CID 16636728
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-naphthalen-1-ylacetamide
CID 19250139
ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate
CID 18859644
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]-N-naphthalen-2-ylacetamide
CID 16636742
ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate
CID 18859536
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C3CCC(C3)C1S2.
What is the InChIKey of 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?
The InChIKey is SUVHDTQSOZATKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S2/c1-2-26-15(24)10-23-20-19(28-21(23)25)16(11-5-7-14(22)8-6-11)17-12-3-4-13(9-12)18(17)27-20/h5-8,12-13,16-18H,2-4,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16636714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).