methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate

C20H26INO2S — CID 144601545

IUPACmethyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC3(CC2)CC3)CCN(C)C1
InChIInChI=1S/C20H26INO2S/c1-22-10-5-14(13-3-6-20(7-4-13)8-9-20)16(12-22)15-11-17(21)25-18(15)19(23)24-2/h11,13H,3-10,12H2,1-2H3
InChIKeyOMANWBZMGRPIPG-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.20
Rot. Bonds3

About methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate

methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate (PubChem CID 144601545) has the molecular formula C20H26INO2S and a molecular weight of 471.40 g/mol. Its IUPAC name is methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate
PubChem CID144601545
Molecular FormulaC20H26INO2S
Molecular Weight471.40 g/mol
Exact Mass471.07
IUPAC Namemethyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC3(CC2)CC3)CCN(C)C1
InChIInChI=1S/C20H26INO2S/c1-22-10-5-14(13-3-6-20(7-4-13)8-9-20)16(12-22)15-11-17(21)25-18(15)19(23)24-2/h11,13H,3-10,12H2,1-2H3
InChIKeyOMANWBZMGRPIPG-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate (CID 144601545) is methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate is COC(=O)c1sc(I)cc1C1=C(C2CCC3(CC2)CC3)CCN(C)C1.
What is the InChIKey of methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate?
The InChIKey is OMANWBZMGRPIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26INO2S/c1-22-10-5-14(13-3-6-20(7-4-13)8-9-20)16(12-22)15-11-17(21)25-18(15)19(23)24-2/h11,13H,3-10,12H2,1-2H3.
What are the key properties of methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate?
methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate has a molecular weight of 471.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-3-(1-methyl-4-spiro[2.5]octan-6-yl-3,6-dihydro-2H-pyridin-5-yl)thiophene-2-carboxylate is sourced from PubChem (CID 144601545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).