bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H30N2O8S2 — CID 15078631

IUPACbis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC(=O)SCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCSC(C)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H30N2O8S2/c1-15-21(24(30)34-10-6-12-36-17(3)28)23(19-8-5-9-20(14-19)27(32)33)22(16(2)26-15)25(31)35-11-7-13-37-18(4)29/h5,8-9,14,23,26H,6-7,10-13H2,1-4H3
InChIKeyQBUNGCUUNRYWOL-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.26
Rot. Bonds12

About bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15078631) has the molecular formula C25H30N2O8S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15078631
Molecular FormulaC25H30N2O8S2
Molecular Weight550.66 g/mol
Exact Mass550.14
IUPAC Namebis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC(=O)SCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCSC(C)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H30N2O8S2/c1-15-21(24(30)34-10-6-12-36-17(3)28)23(19-8-5-9-20(14-19)27(32)33)22(16(2)26-15)25(31)35-11-7-13-37-18(4)29/h5,8-9,14,23,26H,6-7,10-13H2,1-4H3
InChIKeyQBUNGCUUNRYWOL-UHFFFAOYSA-N
XLogP4.26
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142
2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70082601
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
bis(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140294
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70413045
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056

Frequently Asked Questions

What is the IUPAC name of bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 15078631) is bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC(=O)SCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCSC(C)=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QBUNGCUUNRYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8S2/c1-15-21(24(30)34-10-6-12-36-17(3)28)23(19-8-5-9-20(14-19)27(32)33)22(16(2)26-15)25(31)35-11-7-13-37-18(4)29/h5,8-9,14,23,26H,6-7,10-13H2,1-4H3.
What are the key properties of bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 550.66 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15078631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).