N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H18N2O3S — CID 134053802

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc[nH]c2=S)c(OC)c1
InChIInChI=1S/C16H18N2O3S/c1-10(12-7-6-11(20-2)9-14(12)21-3)18-15(19)13-5-4-8-17-16(13)22/h4-10H,1-3H3,(H,17,22)(H,18,19)
InChIKeyHHDKRTBOEUQPQB-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.25
Rot. Bonds5

About N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 134053802) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID134053802
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc[nH]c2=S)c(OC)c1
InChIInChI=1S/C16H18N2O3S/c1-10(12-7-6-11(20-2)9-14(12)21-3)18-15(19)13-5-4-8-17-16(13)22/h4-10H,1-3H3,(H,17,22)(H,18,19)
InChIKeyHHDKRTBOEUQPQB-UHFFFAOYSA-N
XLogP3.25
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 51530681
N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134057769
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-ethoxypyridine-3-carboxamide
CID 134053639
methyl 4-[[(1R)-1-(2,4-dimethoxyphenyl)ethyl]carbamoyl]benzoate
CID 94045094
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylsulfonylbenzamide
CID 55588295
N-[1-(2,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60968183
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-iodobenzamide
CID 7366697
2,6-dichloro-N-[1-(2,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 86846897
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[1-(2,4-dimethoxyphenyl)ethyl]-6-methoxy-1H-indole-2-carboxamide
CID 71897962
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,4-dimethoxybenzamide
CID 26907594
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 134053802) is N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is COc1ccc(C(C)NC(=O)c2ccc[nH]c2=S)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HHDKRTBOEUQPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10(12-7-6-11(20-2)9-14(12)21-3)18-15(19)13-5-4-8-17-16(13)22/h4-10H,1-3H3,(H,17,22)(H,18,19).
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 134053802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).