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

C28H36N2O3S — CID 67991053

IUPACmethyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCCN1CCC(c2cc(-c3ccc(NC(C)=O)cc3)sc2C(=O)OC)=C(C2CCC(C)CC2)C1
InChIInChI=1S/C28H36N2O3S/c1-5-30-15-14-23(25(17-30)20-8-6-18(2)7-9-20)24-16-26(34-27(24)28(32)33-4)21-10-12-22(13-11-21)29-19(3)31/h10-13,16,18,20H,5-9,14-15,17H2,1-4H3,(H,29,31)
InChIKeyOUIOFGXCQYRMES-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.47
Rot. Bonds6

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

methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 67991053) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
PubChem CID67991053
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC Namemethyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCCN1CCC(c2cc(-c3ccc(NC(C)=O)cc3)sc2C(=O)OC)=C(C2CCC(C)CC2)C1
InChIInChI=1S/C28H36N2O3S/c1-5-30-15-14-23(25(17-30)20-8-6-18(2)7-9-20)24-16-26(34-27(24)28(32)33-4)21-10-12-22(13-11-21)29-19(3)31/h10-13,16,18,20H,5-9,14-15,17H2,1-4H3,(H,29,31)
InChIKeyOUIOFGXCQYRMES-UHFFFAOYSA-N
XLogP6.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thiophene-2-carboxylate
CID 67991110
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 67991139
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 67991112
methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 144601591
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
CID 67991069
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
3-[1-(3aH-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-ylmethyl)-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 123940352
3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 67991038
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
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
5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 130466129
methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate
CID 123346867

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (CID 67991053) is methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is CCN1CCC(c2cc(-c3ccc(NC(C)=O)cc3)sc2C(=O)OC)=C(C2CCC(C)CC2)C1.
What is the InChIKey of methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is OUIOFGXCQYRMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-5-30-15-14-23(25(17-30)20-8-6-18(2)7-9-20)24-16-26(34-27(24)28(32)33-4)21-10-12-22(13-11-21)29-19(3)31/h10-13,16,18,20H,5-9,14-15,17H2,1-4H3,(H,29,31).
What are the key properties of methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 480.67 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetamidophenyl)-3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67991053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).