(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide

C18H18N5O3S+ — CID 8940872

IUPAC(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2[nH+]c(N)c(C#N)cc2C#N)cc1OC
InChIInChI=1S/C18H17N5O3S/c1-10(27-18-12(9-20)6-11(8-19)16(21)23-18)17(24)22-13-4-5-14(25-2)15(7-13)26-3/h4-7,10H,1-3H3,(H2,21,23)(H,22,24)/p+1/t10-/m1/s1
InChIKeyVTMJRQALXVUJJQ-SNVBAGLBSA-O
MW384.44 g/mol
LogP1.96
Rot. Bonds6

About (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide

(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 8940872) has the molecular formula C18H18N5O3S+ and a molecular weight of 384.44 g/mol. Its IUPAC name is (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID8940872
Molecular FormulaC18H18N5O3S+
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2[nH+]c(N)c(C#N)cc2C#N)cc1OC
InChIInChI=1S/C18H17N5O3S/c1-10(27-18-12(9-20)6-11(8-19)16(21)23-18)17(24)22-13-4-5-14(25-2)15(7-13)26-3/h4-7,10H,1-3H3,(H2,21,23)(H,22,24)/p+1/t10-/m1/s1
InChIKeyVTMJRQALXVUJJQ-SNVBAGLBSA-O
XLogP1.96
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide 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

(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
CID 8637943
(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8940735
(2S)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8807026
2-(2-chlorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 55417451
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387722
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 8859309
(2S)-N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936643
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8940806

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide (CID 8940872) is (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)Sc2[nH+]c(N)c(C#N)cc2C#N)cc1OC.
What is the InChIKey of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is VTMJRQALXVUJJQ-SNVBAGLBSA-O. The full InChI is InChI=1S/C18H17N5O3S/c1-10(27-18-12(9-20)6-11(8-19)16(21)23-18)17(24)22-13-4-5-14(25-2)15(7-13)26-3/h4-7,10H,1-3H3,(H2,21,23)(H,22,24)/p+1/t10-/m1/s1.
What are the key properties of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 384.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 8940872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).