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

C30H38N2O4S — CID 67991139

IUPAC3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCCN1CCC(c2cc(-c3ccc(NC(=O)C4CCCO4)cc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1
InChIInChI=1S/C30H38N2O4S/c1-3-32-15-14-23(25(18-32)20-8-6-19(2)7-9-20)24-17-27(37-28(24)30(34)35)21-10-12-22(13-11-21)31-29(33)26-5-4-16-36-26/h10-13,17,19-20,26H,3-9,14-16,18H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyDAQBGOFGTUBJBZ-UHFFFAOYSA-N
MW522.71 g/mol
LogP6.54
Rot. Bonds7

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

3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 67991139) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID67991139
Molecular FormulaC30H38N2O4S
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC Name3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCCN1CCC(c2cc(-c3ccc(NC(=O)C4CCCO4)cc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1
InChIInChI=1S/C30H38N2O4S/c1-3-32-15-14-23(25(18-32)20-8-6-19(2)7-9-20)24-17-27(37-28(24)30(34)35)21-10-12-22(13-11-21)31-29(33)26-5-4-16-36-26/h10-13,17,19-20,26H,3-9,14-16,18H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyDAQBGOFGTUBJBZ-UHFFFAOYSA-N
XLogP6.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

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
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
CID 67991069
5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
(2R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]oxolane-2-carboxamide
CID 94118926
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
N-[4-[2-(4-methylpiperidin-1-yl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 3238521
N-phenyloxolane-2-carboxamide
CID 3453643
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]oxolane-2-carboxamide
CID 55374541
N-(4-ethylsulfanylphenyl)oxolane-2-carboxamide
CID 110778617
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 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) is 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid is CCN1CCC(c2cc(-c3ccc(NC(=O)C4CCCO4)cc3)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-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is DAQBGOFGTUBJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-3-32-15-14-23(25(18-32)20-8-6-19(2)7-9-20)24-17-27(37-28(24)30(34)35)21-10-12-22(13-11-21)31-29(33)26-5-4-16-36-26/h10-13,17,19-20,26H,3-9,14-16,18H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 522.71 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[4-(oxolane-2-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67991139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).