N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide

C19H20N2O3S — CID 8757159

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NCCSCc2ccccc2C#N)c1
InChIInChI=1S/C19H20N2O3S/c1-23-16-7-8-18(24-2)17(11-16)19(22)21-9-10-25-13-15-6-4-3-5-14(15)12-20/h3-8,11H,9-10,13H2,1-2H3,(H,21,22)
InChIKeyPRTFLHQSIONYQI-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.24
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide (PubChem CID 8757159) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
PubChem CID8757159
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)NCCSCc2ccccc2C#N)c1
InChIInChI=1S/C19H20N2O3S/c1-23-16-7-8-18(24-2)17(11-16)19(22)21-9-10-25-13-15-6-4-3-5-14(15)12-20/h3-8,11H,9-10,13H2,1-2H3,(H,21,22)
InChIKeyPRTFLHQSIONYQI-UHFFFAOYSA-N
XLogP3.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 51196870
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
3-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]naphthalene-2-carboxamide
CID 92679628
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27865734
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 46819867
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide
CID 8813934
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide (CID 8757159) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)NCCSCc2ccccc2C#N)c1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide?
The InChIKey is PRTFLHQSIONYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-16-7-8-18(24-2)17(11-16)19(22)21-9-10-25-13-15-6-4-3-5-14(15)12-20/h3-8,11H,9-10,13H2,1-2H3,(H,21,22).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide has a molecular weight of 356.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 8757159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).