[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate

C25H27N5O9S — CID 159479381

IUPAC[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate
SMILESCCOC(=O)C1=C(CSC(N)=[NH2+])NC(C)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1.O=C([O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C17H19N5O6S.C8H8O3/c1-3-28-16(23)14-12(8-29-17(18)19)20-9(2)15(22(26)27)13(14)10-5-4-6-11(7-10)21(24)25;9-7(8(10)11)6-4-2-1-3-5-6/h4-7,13,20H,3,8H2,1-2H3,(H3,18,19);1-5,7,9H,(H,10,11)/t;7-/m.0/s1
InChIKeyLWUQCKLYGPPZCR-ZLTKDMPESA-N
MW573.58 g/mol
LogP-0.12
Rot. Bonds9

About [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate

[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate (PubChem CID 159479381) has the molecular formula C25H27N5O9S and a molecular weight of 573.58 g/mol. Its IUPAC name is [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate
PubChem CID159479381
Molecular FormulaC25H27N5O9S
Molecular Weight573.58 g/mol
Exact Mass573.15
IUPAC Name[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate
SMILESCCOC(=O)C1=C(CSC(N)=[NH2+])NC(C)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1.O=C([O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C17H19N5O6S.C8H8O3/c1-3-28-16(23)14-12(8-29-17(18)19)20-9(2)15(22(26)27)13(14)10-5-4-6-11(7-10)21(24)25;9-7(8(10)11)6-4-2-1-3-5-6/h4-7,13,20H,3,8H2,1-2H3,(H3,18,19);1-5,7,9H,(H,10,11)/t;7-/m.0/s1
InChIKeyLWUQCKLYGPPZCR-ZLTKDMPESA-N
XLogP-0.12
TPSA236.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 19980516
diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831130
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
diethyl 2-(benzoyloxymethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 22156972
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993
3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796544
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980443
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796455

Frequently Asked Questions

What is the IUPAC name of [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [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) is [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate is CCOC(=O)C1=C(CSC(N)=[NH2+])NC(C)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1.O=C([O-])[C@@H](O)c1ccccc1.
What is the InChIKey of [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate?
The InChIKey is LWUQCKLYGPPZCR-ZLTKDMPESA-N. The full InChI is InChI=1S/C17H19N5O6S.C8H8O3/c1-3-28-16(23)14-12(8-29-17(18)19)20-9(2)15(22(26)27)13(14)10-5-4-6-11(7-10)21(24)25;9-7(8(10)11)6-4-2-1-3-5-6/h4-7,13,20H,3,8H2,1-2H3,(H3,18,19);1-5,7,9H,(H,10,11)/t;7-/m.0/s1.
What are the key properties of [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate?
[amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate has a molecular weight of 573.58 g/mol, XLogP of -0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[3-ethoxycarbonyl-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium;(2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 159479381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).