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

C22H28INO5S — CID 70351578

IUPACmethyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(C(=O)COC(C)=O)C1
InChIInChI=1S/C22H28INO5S/c1-13-4-6-15(7-5-13)16-8-9-24(20(26)12-29-14(2)25)11-18(16)17-10-19(23)30-21(17)22(27)28-3/h10,13,15H,4-9,11-12H2,1-3H3
InChIKeyRASHTSSSUNMZEZ-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.51
Rot. Bonds5

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

methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (PubChem CID 70351578) has the molecular formula C22H28INO5S and a molecular weight of 545.44 g/mol. Its IUPAC name is methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
PubChem CID70351578
Molecular FormulaC22H28INO5S
Molecular Weight545.44 g/mol
Exact Mass545.07
IUPAC Namemethyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(C(=O)COC(C)=O)C1
InChIInChI=1S/C22H28INO5S/c1-13-4-6-15(7-5-13)16-8-9-24(20(26)12-29-14(2)25)11-18(16)17-10-19(23)30-21(17)22(27)28-3/h10,13,15H,4-9,11-12H2,1-3H3
InChIKeyRASHTSSSUNMZEZ-UHFFFAOYSA-N
XLogP4.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate (CID 70351578) is methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is COC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(C(=O)COC(C)=O)C1.
What is the InChIKey of methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
The InChIKey is RASHTSSSUNMZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28INO5S/c1-13-4-6-15(7-5-13)16-8-9-24(20(26)12-29-14(2)25)11-18(16)17-10-19(23)30-21(17)22(27)28-3/h10,13,15H,4-9,11-12H2,1-3H3.
What are the key properties of methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate?
methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate has a molecular weight of 545.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-acetyloxyacetyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate is sourced from PubChem (CID 70351578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).