3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

C82H103N3O11S5 — CID 159072891

IUPAC3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESC.C.C.CC(=O)N1CCC(c2cc(-c3ccccc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1.CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(S(C)(=O)=O)C2)CC1.Cc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccccc4)sc3C(=O)O)=C(C3CCC(C)CC3)C2)cc1
InChIInChI=1S/C30H33NO4S2.C25H29NO3S.C24H29NO4S2.3CH4/c1-20-8-12-22(13-9-20)27-19-31(37(34,35)24-14-10-21(2)11-15-24)17-16-25(27)26-18-28(36-29(26)30(32)33)23-6-4-3-5-7-23;1-16-8-10-18(11-9-16)22-15-26(17(2)27)13-12-20(22)21-14-23(30-24(21)25(28)29)19-6-4-3-5-7-19;1-16-8-10-17(11-9-16)21-15-25(31(2,28)29)13-12-19(21)20-14-22(30-23(20)24(26)27)18-6-4-3-5-7-18;;;/h3-7,10-11,14-15,18,20,22H,8-9,12-13,16-17,19H2,1-2H3,(H,32,33);3-7,14,16,18H,8-13,15H2,1-2H3,(H,28,29);3-7,14,16-17H,8-13,15H2,1-2H3,(H,26,27);3*1H4
InChIKeyJZWULJKJDLDITP-UHFFFAOYSA-N
MW1467.07 g/mol
LogP20.31
Rot. Bonds15

About 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 159072891) has the molecular formula C82H103N3O11S5 and a molecular weight of 1467.07 g/mol. Its IUPAC name is 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID159072891
Molecular FormulaC82H103N3O11S5
Molecular Weight1467.07 g/mol
Exact Mass1465.62
IUPAC Name3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESC.C.C.CC(=O)N1CCC(c2cc(-c3ccccc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1.CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(S(C)(=O)=O)C2)CC1.Cc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccccc4)sc3C(=O)O)=C(C3CCC(C)CC3)C2)cc1
InChIInChI=1S/C30H33NO4S2.C25H29NO3S.C24H29NO4S2.3CH4/c1-20-8-12-22(13-9-20)27-19-31(37(34,35)24-14-10-21(2)11-15-24)17-16-25(27)26-18-28(36-29(26)30(32)33)23-6-4-3-5-7-23;1-16-8-10-18(11-9-16)22-15-26(17(2)27)13-12-20(22)21-14-23(30-24(21)25(28)29)19-6-4-3-5-7-19;1-16-8-10-17(11-9-16)21-15-25(31(2,28)29)13-12-19(21)20-14-22(30-23(20)24(26)27)18-6-4-3-5-7-18;;;/h3-7,10-11,14-15,18,20,22H,8-9,12-13,16-17,19H2,1-2H3,(H,32,33);3-7,14,16,18H,8-13,15H2,1-2H3,(H,28,29);3-7,14,16-17H,8-13,15H2,1-2H3,(H,26,27);3*1H4
InChIKeyJZWULJKJDLDITP-UHFFFAOYSA-N
XLogP20.31
TPSA206.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.07
LogP ≤ 520.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
1-[3-[5-(4-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-4-yl]-5-phenylthiophen-2-yl]ethanone
CID 70351440
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-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid
CID 123536208
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
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26877456
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-iodothiophene-2-carboxylic acid
CID 67991069
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
3-[1-(4-methylcyclohexyl)-1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 88593507
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
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 159072891) is 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is C.C.C.CC(=O)N1CCC(c2cc(-c3ccccc3)sc2C(=O)O)=C(C2CCC(C)CC2)C1.CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(S(C)(=O)=O)C2)CC1.Cc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccccc4)sc3C(=O)O)=C(C3CCC(C)CC3)C2)cc1.
What is the InChIKey of 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is JZWULJKJDLDITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4S2.C25H29NO3S.C24H29NO4S2.3CH4/c1-20-8-12-22(13-9-20)27-19-31(37(34,35)24-14-10-21(2)11-15-24)17-16-25(27)26-18-28(36-29(26)30(32)33)23-6-4-3-5-7-23;1-16-8-10-18(11-9-16)22-15-26(17(2)27)13-12-20(22)21-14-23(30-24(21)25(28)29)19-6-4-3-5-7-19;1-16-8-10-17(11-9-16)21-15-25(31(2,28)29)13-12-19(21)20-14-22(30-23(20)24(26)27)18-6-4-3-5-7-18;;;/h3-7,10-11,14-15,18,20,22H,8-9,12-13,16-17,19H2,1-2H3,(H,32,33);3-7,14,16,18H,8-13,15H2,1-2H3,(H,28,29);3-7,14,16-17H,8-13,15H2,1-2H3,(H,26,27);3*1H4.
What are the key properties of 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 1467.07 g/mol, XLogP of 20.31, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;methane;3-[5-(4-methylcyclohexyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid;3-[5-(4-methylcyclohexyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 159072891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).