S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate

C26H32N2O5S2 — CID 155542997

IUPACS-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate
SMILESCCCCCCCCC(SC(=O)c1cccs1)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C26H32N2O5S2/c1-4-5-6-7-8-9-11-21(35-26(29)22-12-10-15-34-22)17-16-20(32-2)23-18(27-30)13-14-19(28-31)24(23)25(17)33-3/h10,12-16,21,27,30H,4-9,11H2,1-3H3
InChIKeyRMMDWOGZOYUGGV-UHFFFAOYSA-N
MW516.69 g/mol
LogP8.48
Rot. Bonds14

About S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate

S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate (PubChem CID 155542997) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate.

Molecular Properties

Compound NameS-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate
PubChem CID155542997
Molecular FormulaC26H32N2O5S2
Molecular Weight516.69 g/mol
Exact Mass516.18
IUPAC NameS-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate
SMILESCCCCCCCCC(SC(=O)c1cccs1)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C26H32N2O5S2/c1-4-5-6-7-8-9-11-21(35-26(29)22-12-10-15-34-22)17-16-20(32-2)23-18(27-30)13-14-19(28-31)24(23)25(17)33-3/h10,12-16,21,27,30H,4-9,11H2,1-3H3
InChIKeyRMMDWOGZOYUGGV-UHFFFAOYSA-N
XLogP8.48
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
CID 118539093
[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
CID 118539095
methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
CID 134612633
methyl 2-thiophen-2-yloctanoate
CID 67745736
N-[4-(hexanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 17102328
(Z)-3-thiophen-2-yldodec-2-en-4-ol
CID 177436635
heptyl thiophene-2-carboxylate
CID 574115
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
1-(3-methoxythiophen-2-yl)decan-1-ol
CID 115782906
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829

Frequently Asked Questions

What is the IUPAC name of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate?
The IUPAC name of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate (CID 155542997) is S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate.
What is the SMILES notation for S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate?
The canonical SMILES for S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate is CCCCCCCCC(SC(=O)c1cccs1)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC.
What is the InChIKey of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate?
The InChIKey is RMMDWOGZOYUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c1-4-5-6-7-8-9-11-21(35-26(29)22-12-10-15-34-22)17-16-20(32-2)23-18(27-30)13-14-19(28-31)24(23)25(17)33-3/h10,12-16,21,27,30H,4-9,11H2,1-3H3.
What are the key properties of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate?
S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate has a molecular weight of 516.69 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]nonyl] thiophene-2-carbothioate is sourced from PubChem (CID 155542997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).