2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide

C18H18N5O4S+ — CID 7046390

IUPAC2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
SMILESCOc1cc(-c2c(C#N)c(N)[nH+]c(SCC(N)=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C18H17N5O4S/c1-25-12-4-9(5-13(26-2)16(12)27-3)15-10(6-19)17(22)23-18(11(15)7-20)28-8-14(21)24/h4-5H,8H2,1-3H3,(H2,21,24)(H2,22,23)/p+1
InChIKeyUXFOXLMIUJOVHM-UHFFFAOYSA-O
MW400.44 g/mol
LogP1.10
Rot. Bonds7

About 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide

2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide (PubChem CID 7046390) has the molecular formula C18H18N5O4S+ and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
PubChem CID7046390
Molecular FormulaC18H18N5O4S+
Molecular Weight400.44 g/mol
Exact Mass400.11
IUPAC Name2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
SMILESCOc1cc(-c2c(C#N)c(N)[nH+]c(SCC(N)=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C18H17N5O4S/c1-25-12-4-9(5-13(26-2)16(12)27-3)15-10(6-19)17(22)23-18(11(15)7-20)28-8-14(21)24/h4-5H,8H2,1-3H3,(H2,21,24)(H2,22,23)/p+1
InChIKeyUXFOXLMIUJOVHM-UHFFFAOYSA-O
XLogP1.10
TPSA158.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-4-(4-hydroxyphenyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 3603324
2-amino-6-methoxy-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 2731102
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378052
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6935834
2-amino-4-(3-iodo-4,5-dimethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393341
2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378055
N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 23970396
3-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 23833182
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740106

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide?
The IUPAC name of 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide (CID 7046390) is 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide is COc1cc(-c2c(C#N)c(N)[nH+]c(SCC(N)=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide?
The InChIKey is UXFOXLMIUJOVHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N5O4S/c1-25-12-4-9(5-13(26-2)16(12)27-3)15-10(6-19)17(22)23-18(11(15)7-20)28-8-14(21)24/h4-5H,8H2,1-3H3,(H2,21,24)(H2,22,23)/p+1.
What are the key properties of 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide?
2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide has a molecular weight of 400.44 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide is sourced from PubChem (CID 7046390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).