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

C20H28INOS — CID 144601537

IUPAC1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone
SMILESCCC1CCC(C2=C(c3cc(I)sc3C(C)=O)CCN(C)C2)CC1
InChIInChI=1S/C20H28INOS/c1-4-14-5-7-15(8-6-14)18-12-22(3)10-9-16(18)17-11-19(21)24-20(17)13(2)23/h11,14-15H,4-10,12H2,1-3H3
InChIKeyMQDNVOZCRQQGAF-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.86
Rot. Bonds4

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

1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone (PubChem CID 144601537) has the molecular formula C20H28INOS and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone
PubChem CID144601537
Molecular FormulaC20H28INOS
Molecular Weight457.42 g/mol
Exact Mass457.09
IUPAC Name1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone
SMILESCCC1CCC(C2=C(c3cc(I)sc3C(C)=O)CCN(C)C2)CC1
InChIInChI=1S/C20H28INOS/c1-4-14-5-7-15(8-6-14)18-12-22(3)10-9-16(18)17-11-19(21)24-20(17)13(2)23/h11,14-15H,4-10,12H2,1-3H3
InChIKeyMQDNVOZCRQQGAF-UHFFFAOYSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
CID 67991069
methyl 5-methyl-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
CID 130466128
5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 67976103
5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
CID 70355941
methyl 5-[2-(1-methylcyclopropyl)ethynyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
CID 70351486
5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid
CID 123536208
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid
CID 57406815
3-[1-methyl-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-pentan-2-ylthiophene-2-carboxylic acid
CID 70355911
methyl 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]-5-iodothiophene-2-carboxylate
CID 118200257
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 57406816
5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 88544626

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone?
The IUPAC name of 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone (CID 144601537) is 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone is CCC1CCC(C2=C(c3cc(I)sc3C(C)=O)CCN(C)C2)CC1.
What is the InChIKey of 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone?
The InChIKey is MQDNVOZCRQQGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28INOS/c1-4-14-5-7-15(8-6-14)18-12-22(3)10-9-16(18)17-11-19(21)24-20(17)13(2)23/h11,14-15H,4-10,12H2,1-3H3.
What are the key properties of 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone?
1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone has a molecular weight of 457.42 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-ethylcyclohexyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophen-2-yl]ethanone is sourced from PubChem (CID 144601537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).