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

C19H26INO2S — CID 70351461

IUPACmethyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(C)C1
InChIInChI=1S/C19H26INO2S/c1-12-4-6-13(7-5-12)14-8-9-21(2)11-16(14)15-10-17(20)24-18(15)19(22)23-3/h10,12-13H,4-9,11H2,1-3H3
InChIKeyUSNKPECHCHTIMM-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.05
Rot. Bonds3

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

methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate (PubChem CID 70351461) has the molecular formula C19H26INO2S and a molecular weight of 459.39 g/mol. Its IUPAC name is methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
PubChem CID70351461
Molecular FormulaC19H26INO2S
Molecular Weight459.39 g/mol
Exact Mass459.07
IUPAC Namemethyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(C)C1
InChIInChI=1S/C19H26INO2S/c1-12-4-6-13(7-5-12)14-8-9-21(2)11-16(14)15-10-17(20)24-18(15)19(22)23-3/h10,12-13H,4-9,11H2,1-3H3
InChIKeyUSNKPECHCHTIMM-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.05
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-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate (CID 70351461) is methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate is COC(=O)c1sc(I)cc1C1=C(C2CCC(C)CC2)CCN(C)C1.
What is the InChIKey of methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
The InChIKey is USNKPECHCHTIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO2S/c1-12-4-6-13(7-5-12)14-8-9-21(2)11-16(14)15-10-17(20)24-18(15)19(22)23-3/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate?
methyl 5-iodo-3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate has a molecular weight of 459.39 g/mol, XLogP of 5.05, 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-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70351461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).