methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate

C20H28INO2S — CID 144601527

IUPACmethyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
SMILESCCC1CCC(C2=C(c3cc(I)sc3C(=O)OC)CN(C)CC2)CC1
InChIInChI=1S/C20H28INO2S/c1-4-13-5-7-14(8-6-13)15-9-10-22(2)12-17(15)16-11-18(21)25-19(16)20(23)24-3/h11,13-14H,4-10,12H2,1-3H3
InChIKeyKPKFTODFPOKGJX-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.44
Rot. Bonds4

About methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate

methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (PubChem CID 144601527) has the molecular formula C20H28INO2S and a molecular weight of 473.42 g/mol. Its IUPAC name is methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
PubChem CID144601527
Molecular FormulaC20H28INO2S
Molecular Weight473.42 g/mol
Exact Mass473.09
IUPAC Namemethyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
SMILESCCC1CCC(C2=C(c3cc(I)sc3C(=O)OC)CN(C)CC2)CC1
InChIInChI=1S/C20H28INO2S/c1-4-13-5-7-14(8-6-13)15-9-10-22(2)12-17(15)16-11-18(21)25-19(16)20(23)24-3/h11,13-14H,4-10,12H2,1-3H3
InChIKeyKPKFTODFPOKGJX-UHFFFAOYSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (CID 144601527) is methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is CCC1CCC(C2=C(c3cc(I)sc3C(=O)OC)CN(C)CC2)CC1.
What is the InChIKey of methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The InChIKey is KPKFTODFPOKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28INO2S/c1-4-13-5-7-14(8-6-13)15-9-10-22(2)12-17(15)16-11-18(21)25-19(16)20(23)24-3/h11,13-14H,4-10,12H2,1-3H3.
What are the key properties of methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate has a molecular weight of 473.42 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 144601527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).