3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H24N2O6S — CID 67937280

IUPAC3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CC(OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)c1ccsc1C
InChIInChI=1S/C24H24N2O6S/c1-6-19(18-10-11-33-15(18)4)32-24(28)21-14(3)25-13(2)20(23(27)31-5)22(21)16-8-7-9-17(12-16)26(29)30/h6-12,19,22,25H,1H2,2-5H3
InChIKeyJKKHPSGVKDRGJZ-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.84
Rot. Bonds7

About 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67937280) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67937280
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CC(OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)c1ccsc1C
InChIInChI=1S/C24H24N2O6S/c1-6-19(18-10-11-33-15(18)4)32-24(28)21-14(3)25-13(2)20(23(27)31-5)22(21)16-8-7-9-17(12-16)26(29)30/h6-12,19,22,25H,1H2,2-5H3
InChIKeyJKKHPSGVKDRGJZ-UHFFFAOYSA-N
XLogP4.84
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
3-O-methyl 5-O-(4-methyl-1-phenylpent-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937742
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;prop-2-enyl prop-2-enoate
CID 67771040

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67937280) is 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CC(OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)c1ccsc1C.
What is the InChIKey of 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JKKHPSGVKDRGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-6-19(18-10-11-33-15(18)4)32-24(28)21-14(3)25-13(2)20(23(27)31-5)22(21)16-8-7-9-17(12-16)26(29)30/h6-12,19,22,25H,1H2,2-5H3.
What are the key properties of 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 468.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[1-(2-methylthiophen-3-yl)prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67937280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).