[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride

C22H27Cl2N3O6S — CID 67867621

IUPAC[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2cccc(Cl)c2)C(C(=O)OCC)=C(CSC(N)=[NH2+])N1.[Cl-]
InChIInChI=1S/C22H26ClN3O6S.ClH/c1-4-30-19(27)16-14(11-33-22(24)25)26-18(21(29)32-6-3)17(20(28)31-5-2)15(16)12-8-7-9-13(23)10-12;/h7-10,15,26H,4-6,11H2,1-3H3,(H3,24,25);1H
InChIKeyDAXWGDBQBCKZNM-UHFFFAOYSA-N
MW532.45 g/mol
LogP-1.96
Rot. Bonds9

About [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride

[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride (PubChem CID 67867621) has the molecular formula C22H27Cl2N3O6S and a molecular weight of 532.45 g/mol. Its IUPAC name is [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride
PubChem CID67867621
Molecular FormulaC22H27Cl2N3O6S
Molecular Weight532.45 g/mol
Exact Mass531.10
IUPAC Name[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2cccc(Cl)c2)C(C(=O)OCC)=C(CSC(N)=[NH2+])N1.[Cl-]
InChIInChI=1S/C22H26ClN3O6S.ClH/c1-4-30-19(27)16-14(11-33-22(24)25)26-18(21(29)32-6-3)17(20(28)31-5-2)15(16)12-8-7-9-13(23)10-12;/h7-10,15,26H,4-6,11H2,1-3H3,(H3,24,25);1H
InChIKeyDAXWGDBQBCKZNM-UHFFFAOYSA-N
XLogP-1.96
TPSA142.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417
[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate
CID 159479381
ethyl 4-(3-chlorophenyl)-6-methyl-2-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 141365565
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279

Frequently Asked Questions

What is the IUPAC name of [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride (CID 67867621) is [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride is CCOC(=O)C1=C(C(=O)OCC)C(c2cccc(Cl)c2)C(C(=O)OCC)=C(CSC(N)=[NH2+])N1.[Cl-].
What is the InChIKey of [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride?
The InChIKey is DAXWGDBQBCKZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S.ClH/c1-4-30-19(27)16-14(11-33-22(24)25)26-18(21(29)32-6-3)17(20(28)31-5-2)15(16)12-8-7-9-13(23)10-12;/h7-10,15,26H,4-6,11H2,1-3H3,(H3,24,25);1H.
What are the key properties of [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride?
[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride has a molecular weight of 532.45 g/mol, XLogP of -1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 67867621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).