2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate

C41H34FNO9S4 — CID 144534601

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate
SMILESCOc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1.CSc1ccc(/C=C2/C(C)=C(CC=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H17NO8S3.C20H17FOS/c1-27-15-8-9-17(30-19(23)3-2-10-28-22(25)26)16(11-15)21(24)29-14-6-4-13(5-7-14)18-12-20(31)33-32-18;1-13-17(9-10-22)20-12-15(21)5-8-18(20)19(13)11-14-3-6-16(23-2)7-4-14/h4-9,11-12H,2-3,10H2,1H3;3-8,10-12H,9H2,1-2H3/b;19-11-
InChIKeyNHQMLBIMORRMKW-POAKOKKFSA-N
MW831.99 g/mol
LogP10.79
Rot. Bonds14

About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 144534601) has the molecular formula C41H34FNO9S4 and a molecular weight of 831.99 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID144534601
Molecular FormulaC41H34FNO9S4
Molecular Weight831.99 g/mol
Exact Mass831.11
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate
SMILESCOc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1.CSc1ccc(/C=C2/C(C)=C(CC=O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H17NO8S3.C20H17FOS/c1-27-15-8-9-17(30-19(23)3-2-10-28-22(25)26)16(11-15)21(24)29-14-6-4-13(5-7-14)18-12-20(31)33-32-18;1-13-17(9-10-22)20-12-15(21)5-8-18(20)19(13)11-14-3-6-16(23-2)7-4-14/h4-9,11-12H,2-3,10H2,1H3;3-8,10-12H,9H2,1-2H3/b;19-11-
InChIKeyNHQMLBIMORRMKW-POAKOKKFSA-N
XLogP10.79
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.99
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534398
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 146199488
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323676
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[3-(4-carbamothioylphenoxy)-2-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-oxopropyl] 4-nitrooxybutanoate
CID 158117447
S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate
CID 143199728
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
(4-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxybenzoate
CID 123971968

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate (CID 144534601) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate is COc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1.CSc1ccc(/C=C2/C(C)=C(CC=O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is NHQMLBIMORRMKW-POAKOKKFSA-N. The full InChI is InChI=1S/C21H17NO8S3.C20H17FOS/c1-27-15-8-9-17(30-19(23)3-2-10-28-22(25)26)16(11-15)21(24)29-14-6-4-13(5-7-14)18-12-20(31)33-32-18;1-13-17(9-10-22)20-12-15(21)5-8-18(20)19(13)11-14-3-6-16(23-2)7-4-14/h4-9,11-12H,2-3,10H2,1H3;3-8,10-12H,9H2,1-2H3/b;19-11-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate?
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 831.99 g/mol, XLogP of 10.79, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 144534601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).