N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide

C12H15NO4S3 — CID 11724398

IUPACN-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide
SMILESCOc1cc(CCNC(C)=O)c2c(c1OC)SSS2=O
InChIInChI=1S/C12H15NO4S3/c1-7(14)13-5-4-8-6-9(16-2)10(17-3)11-12(8)20(15)19-18-11/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyANNCBKZGYGXSEH-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.16
Rot. Bonds5

About N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide

N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide (PubChem CID 11724398) has the molecular formula C12H15NO4S3 and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide
PubChem CID11724398
Molecular FormulaC12H15NO4S3
Molecular Weight333.46 g/mol
Exact Mass333.02
IUPAC NameN-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide
SMILESCOc1cc(CCNC(C)=O)c2c(c1OC)SSS2=O
InChIInChI=1S/C12H15NO4S3/c1-7(14)13-5-4-8-6-9(16-2)10(17-3)11-12(8)20(15)19-18-11/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyANNCBKZGYGXSEH-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate
CID 91751232
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
1-[4-(2-acetamidoethyl)-2,5-dimethoxyphenyl]ethyl propanoate
CID 91731465
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
CID 11420477
N-[2-(3,4,7,8,10-pentamethoxy-9,10-dihydrophenanthren-1-yl)ethyl]acetamide
CID 102376154
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[4-[2-(2-methoxyphenyl)ethylcarbamoylamino]butyl]acetamide
CID 110609793
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
N-[2-(2-bromo-5-methoxyphenyl)ethyl]acetamide
CID 12626088
N-[2-(2-fluoro-5-methoxyphenyl)ethyl]acetamide
CID 86035442

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide?
The IUPAC name of N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide (CID 11724398) is N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide is COc1cc(CCNC(C)=O)c2c(c1OC)SSS2=O.
What is the InChIKey of N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide?
The InChIKey is ANNCBKZGYGXSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S3/c1-7(14)13-5-4-8-6-9(16-2)10(17-3)11-12(8)20(15)19-18-11/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide?
N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-1-oxo-1λ4,2,3-benzotrithiol-7-yl)ethyl]acetamide is sourced from PubChem (CID 11724398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).