3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

C28H35NO4S — CID 67991038

IUPAC3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C28H35NO4S/c1-18-10-12-19(13-11-18)23-17-29(27(32)33-28(2,3)4)15-14-21(23)22-16-24(34-25(22)26(30)31)20-8-6-5-7-9-20/h5-9,16,18-19H,10-15,17H2,1-4H3,(H,30,31)
InChIKeyPTQNRDVVAGVZMH-UHFFFAOYSA-N
MW481.66 g/mol
LogP7.33
Rot. Bonds4

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

3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 67991038) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID67991038
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C28H35NO4S/c1-18-10-12-19(13-11-18)23-17-29(27(32)33-28(2,3)4)15-14-21(23)22-16-24(34-25(22)26(30)31)20-8-6-5-7-9-20/h5-9,16,18-19H,10-15,17H2,1-4H3,(H,30,31)
InChIKeyPTQNRDVVAGVZMH-UHFFFAOYSA-N
XLogP7.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
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
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(4-pyrazolo[4,3-b]pyridin-2-ylphenyl)thiophene-2-carboxamide
CID 67991090
3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 21466003
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
methyl 5-methyl-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
CID 130466128
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 67991038) is 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is PTQNRDVVAGVZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-18-10-12-19(13-11-18)23-17-29(27(32)33-28(2,3)4)15-14-21(23)22-16-24(34-25(22)26(30)31)20-8-6-5-7-9-20/h5-9,16,18-19H,10-15,17H2,1-4H3,(H,30,31).
What are the key properties of 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 481.66 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 67991038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).