S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate

C25H28N2O8S — CID 155545718

IUPACS-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate
SMILESCCC(SC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C25H28N2O8S/c1-7-20(36-25(28)13-10-18(32-3)24(35-6)19(11-13)33-4)14-12-17(31-2)21-15(26-29)8-9-16(27-30)22(21)23(14)34-5/h8-12,20,26,29H,7H2,1-6H3
InChIKeyLXOASEMSGNMZSA-UHFFFAOYSA-N
MW516.57 g/mol
LogP6.11
Rot. Bonds11

About S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate

S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate (PubChem CID 155545718) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate
PubChem CID155545718
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC NameS-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate
SMILESCCC(SC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC
InChIInChI=1S/C25H28N2O8S/c1-7-20(36-25(28)13-10-18(32-3)24(35-6)19(11-13)33-4)14-12-17(31-2)21-15(26-29)8-9-16(27-30)22(21)23(14)34-5/h8-12,20,26,29H,7H2,1-6H3
InChIKeyLXOASEMSGNMZSA-UHFFFAOYSA-N
XLogP6.11
TPSA124.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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
methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
CID 134612633
2-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enoxy]ethyl 2-aminoacetate;hydrochloride
CID 154635848
N-(2-butan-2-ylphenyl)-3,4,5-trimethoxybenzamide
CID 11841254
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422
N-[4-ethoxy-2-(2-hydroxypropanoylamino)phenyl]-3,4,5-trimethoxybenzamide
CID 4921158
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
N-[(Z)-2-ethylbutylideneamino]-3,4,5-trimethoxybenzamide
CID 9231940
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520

Frequently Asked Questions

What is the IUPAC name of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate?
The IUPAC name of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate (CID 155545718) is S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate.
What is the SMILES notation for S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate?
The canonical SMILES for S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate is CCC(SC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(NO)ccc(N=O)c2c1OC.
What is the InChIKey of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate?
The InChIKey is LXOASEMSGNMZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-7-20(36-25(28)13-10-18(32-3)24(35-6)19(11-13)33-4)14-12-17(31-2)21-15(26-29)8-9-16(27-30)22(21)23(14)34-5/h8-12,20,26,29H,7H2,1-6H3.
What are the key properties of S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate?
S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate has a molecular weight of 516.57 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]propyl] 3,4,5-trimethoxybenzenecarbothioate is sourced from PubChem (CID 155545718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).