3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid

C19H26INO2S — CID 67991069

IUPAC3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
SMILESCCN1CCC(c2cc(I)sc2C(=O)O)=C(C2CCC(C)CC2)C1
InChIInChI=1S/C19H26INO2S/c1-3-21-9-8-14(15-10-17(20)24-18(15)19(22)23)16(11-21)13-6-4-12(2)5-7-13/h10,12-13H,3-9,11H2,1-2H3,(H,22,23)
InChIKeyRNIMDKBQBOPOCN-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.36
Rot. Bonds4

About 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid

3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid (PubChem CID 67991069) has the molecular formula C19H26INO2S and a molecular weight of 459.39 g/mol. Its IUPAC name is 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
PubChem CID67991069
Molecular FormulaC19H26INO2S
Molecular Weight459.39 g/mol
Exact Mass459.07
IUPAC Name3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
SMILESCCN1CCC(c2cc(I)sc2C(=O)O)=C(C2CCC(C)CC2)C1
InChIInChI=1S/C19H26INO2S/c1-3-21-9-8-14(15-10-17(20)24-18(15)19(22)23)16(11-21)13-6-4-12(2)5-7-13/h10,12-13H,3-9,11H2,1-2H3,(H,22,23)
InChIKeyRNIMDKBQBOPOCN-UHFFFAOYSA-N
XLogP5.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid?
The IUPAC name of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid (CID 67991069) is 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid is CCN1CCC(c2cc(I)sc2C(=O)O)=C(C2CCC(C)CC2)C1.
What is the InChIKey of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid?
The InChIKey is RNIMDKBQBOPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO2S/c1-3-21-9-8-14(15-10-17(20)24-18(15)19(22)23)16(11-21)13-6-4-12(2)5-7-13/h10,12-13H,3-9,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid?
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid has a molecular weight of 459.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid is sourced from PubChem (CID 67991069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).