[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol

C22H26N2O9S — CID 143690898

IUPAC[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol
SMILESCOc1cc(/C=C/C(N)=O)ccc1OC(=O)CCCO[N+](=O)[O-].Cc1ccc(S)cc1.O=CO
InChIInChI=1S/C14H16N2O7.C7H8S.CH2O2/c1-21-12-9-10(5-7-13(15)17)4-6-11(12)23-14(18)3-2-8-22-16(19)20;1-6-2-4-7(8)5-3-6;2-1-3/h4-7,9H,2-3,8H2,1H3,(H2,15,17);2-5,8H,1H3;1H,(H,2,3)/b7-5+;;
InChIKeyJWAVNZABCHVRAC-WVKUUHRJSA-N
MW494.52 g/mol
LogP3.07
Rot. Bonds9

About [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol

[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol (PubChem CID 143690898) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol.

Molecular Properties

Compound Name[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol
PubChem CID143690898
Molecular FormulaC22H26N2O9S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol
SMILESCOc1cc(/C=C/C(N)=O)ccc1OC(=O)CCCO[N+](=O)[O-].Cc1ccc(S)cc1.O=CO
InChIInChI=1S/C14H16N2O7.C7H8S.CH2O2/c1-21-12-9-10(5-7-13(15)17)4-6-11(12)23-14(18)3-2-8-22-16(19)20;1-6-2-4-7(8)5-3-6;2-1-3/h4-7,9H,2-3,8H2,1H3,(H2,15,17);2-5,8H,1H3;1H,(H,2,3)/b7-5+;;
InChIKeyJWAVNZABCHVRAC-WVKUUHRJSA-N
XLogP3.07
TPSA168.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid
CID 143690745
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 143690739
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206078
[4-[(E)-3-[(6-aminosulfanyl-2-methyl-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl)-ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate
CID 143699342
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
CID 85041314

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol?
The IUPAC name of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol (CID 143690898) is [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol.
What is the SMILES notation for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol?
The canonical SMILES for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol is COc1cc(/C=C/C(N)=O)ccc1OC(=O)CCCO[N+](=O)[O-].Cc1ccc(S)cc1.O=CO.
What is the InChIKey of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol?
The InChIKey is JWAVNZABCHVRAC-WVKUUHRJSA-N. The full InChI is InChI=1S/C14H16N2O7.C7H8S.CH2O2/c1-21-12-9-10(5-7-13(15)17)4-6-11(12)23-14(18)3-2-8-22-16(19)20;1-6-2-4-7(8)5-3-6;2-1-3/h4-7,9H,2-3,8H2,1H3,(H2,15,17);2-5,8H,1H3;1H,(H,2,3)/b7-5+;;.
What are the key properties of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol?
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol has a molecular weight of 494.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol is sourced from PubChem (CID 143690898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).