[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid

C23H25N5O9S3 — CID 143690745

IUPAC[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid
SMILESCOc1cc(/C=C/C(N)=O)ccc1OC(=O)CCCO[N+](=O)[O-].Nc1n[nH]c(=S)s1.O=C(O)c1cccc(S)c1
InChIInChI=1S/C14H16N2O7.C7H6O2S.C2H3N3S2/c1-21-12-9-10(5-7-13(15)17)4-6-11(12)23-14(18)3-2-8-22-16(19)20;8-7(9)5-2-1-3-6(10)4-5;3-1-4-5-2(6)7-1/h4-7,9H,2-3,8H2,1H3,(H2,15,17);1-4,10H,(H,8,9);(H2,3,4)(H,5,6)/b7-5+;;
InChIKeyRTQGOPZQCDBBDX-WVKUUHRJSA-N
MW611.68 g/mol
LogP3.54
Rot. Bonds10

About [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid

[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid (PubChem CID 143690745) has the molecular formula C23H25N5O9S3 and a molecular weight of 611.68 g/mol. Its IUPAC name is [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid.

Molecular Properties

Compound Name[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid
PubChem CID143690745
Molecular FormulaC23H25N5O9S3
Molecular Weight611.68 g/mol
Exact Mass611.08
IUPAC Name[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid
SMILESCOc1cc(/C=C/C(N)=O)ccc1OC(=O)CCCO[N+](=O)[O-].Nc1n[nH]c(=S)s1.O=C(O)c1cccc(S)c1
InChIInChI=1S/C14H16N2O7.C7H6O2S.C2H3N3S2/c1-21-12-9-10(5-7-13(15)17)4-6-11(12)23-14(18)3-2-8-22-16(19)20;8-7(9)5-2-1-3-6(10)4-5;3-1-4-5-2(6)7-1/h4-7,9H,2-3,8H2,1H3,(H2,15,17);1-4,10H,(H,8,9);(H2,3,4)(H,5,6)/b7-5+;;
InChIKeyRTQGOPZQCDBBDX-WVKUUHRJSA-N
XLogP3.54
TPSA222.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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
5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(2-nitrooxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 143690720
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;formic acid;4-methylbenzenethiol
CID 143690898
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-methylphenyl) acetate
CID 23191712
4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 10145112
2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
CID 73320084
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
CID 54584666
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[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;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid?
The IUPAC name of [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) is [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid.
What is the SMILES notation for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid?
The canonical SMILES for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid is COc1cc(/C=C/C(N)=O)ccc1OC(=O)CCCO[N+](=O)[O-].Nc1n[nH]c(=S)s1.O=C(O)c1cccc(S)c1.
What is the InChIKey of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid?
The InChIKey is RTQGOPZQCDBBDX-WVKUUHRJSA-N. The full InChI is InChI=1S/C14H16N2O7.C7H6O2S.C2H3N3S2/c1-21-12-9-10(5-7-13(15)17)4-6-11(12)23-14(18)3-2-8-22-16(19)20;8-7(9)5-2-1-3-6(10)4-5;3-1-4-5-2(6)7-1/h4-7,9H,2-3,8H2,1H3,(H2,15,17);1-4,10H,(H,8,9);(H2,3,4)(H,5,6)/b7-5+;;.
What are the key properties of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid?
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid has a molecular weight of 611.68 g/mol, XLogP of 3.54, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;5-amino-3H-1,3,4-thiadiazole-2-thione;3-sulfanylbenzoic acid is sourced from PubChem (CID 143690745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).