N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide

C16H18N2O3S — CID 2441423

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2SC)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-13-7-6-11(9-14(13)21-2)10-18-15(19)12-5-4-8-17-16(12)22-3/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyDVBLSIJRIRXGKN-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.75
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 2441423) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID2441423
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2SC)cc1OC
InChIInChI=1S/C16H18N2O3S/c1-20-13-7-6-11(9-14(13)21-2)10-18-15(19)12-5-4-8-17-16(12)22-3/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyDVBLSIJRIRXGKN-UHFFFAOYSA-N
XLogP2.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 2441423) is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cccnc2SC)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is DVBLSIJRIRXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-13-7-6-11(9-14(13)21-2)10-18-15(19)12-5-4-8-17-16(12)22-3/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 2441423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).