diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H28N2O8S — CID 19831130

IUPACdiethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSCC(O)CO)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O8S/c1-4-31-21(27)18-13(3)23-17(12-33-11-16(26)10-25)20(22(28)32-5-2)19(18)14-7-6-8-15(9-14)24(29)30/h6-9,16,19,23,25-26H,4-5,10-12H2,1-3H3
InChIKeyKURBOXAVRVSTMW-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.02
Rot. Bonds11

About diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19831130) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19831130
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Namediethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSCC(O)CO)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O8S/c1-4-31-21(27)18-13(3)23-17(12-33-11-16(26)10-25)20(22(28)32-5-2)19(18)14-7-6-8-15(9-14)24(29)30/h6-9,16,19,23,25-26H,4-5,10-12H2,1-3H3
InChIKeyKURBOXAVRVSTMW-UHFFFAOYSA-N
XLogP2.02
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993
diethyl 2-(benzoyloxymethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 22156972
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
3-O-ethyl 5-O-methyl 2-(2-acetamidoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70041016
3-O-ethyl 5-O-methyl 2-[[amino(benzoyl)amino]methylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70053810
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19831130) is diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CSCC(O)CO)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KURBOXAVRVSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-4-31-21(27)18-13(3)23-17(12-33-11-16(26)10-25)20(22(28)32-5-2)19(18)14-7-6-8-15(9-14)24(29)30/h6-9,16,19,23,25-26H,4-5,10-12H2,1-3H3.
What are the key properties of diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19831130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).