3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H31NO4S — CID 100916121

IUPAC3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCCSc2ccccc2)C(C)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C23H31NO4S/c1-15(2)28-23(26)21-16(3)20(17(4)24-18(21)5)22(25)27-13-9-10-14-29-19-11-7-6-8-12-19/h6-8,11-12,15-16,24H,9-10,13-14H2,1-5H3
InChIKeyFUTSCROQJGLIPX-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.84
Rot. Bonds9

About 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 100916121) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID100916121
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCCCSc2ccccc2)C(C)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C23H31NO4S/c1-15(2)28-23(26)21-16(3)20(17(4)24-18(21)5)22(25)27-13-9-10-14-29-19-11-7-6-8-12-19/h6-8,11-12,15-16,24H,9-10,13-14H2,1-5H3
InChIKeyFUTSCROQJGLIPX-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 100916121) is 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCCSc2ccccc2)C(C)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FUTSCROQJGLIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-15(2)28-23(26)21-16(3)20(17(4)24-18(21)5)22(25)27-13-9-10-14-29-19-11-7-6-8-12-19/h6-8,11-12,15-16,24H,9-10,13-14H2,1-5H3.
What are the key properties of 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 417.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-phenylsulfanylbutyl) 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 100916121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).