3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C28H28F2N2O3S2 — CID 118200266

IUPAC3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C2CCC(F)(F)CC2)=C(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)C1
InChIInChI=1S/C28H28F2N2O3S2/c1-16-2-7-20(17-8-10-28(29,30)11-9-17)21(12-16)22-13-24(37-25(22)27(34)35)18-3-5-19(6-4-18)32-26(33)23-14-36-15-31-23/h3-6,13-17H,2,7-12H2,1H3,(H,32,33)(H,34,35)
InChIKeyLEBFTEZXFFXQPY-UHFFFAOYSA-N
MW542.67 g/mol
LogP8.22
Rot. Bonds6

About 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 118200266) has the molecular formula C28H28F2N2O3S2 and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID118200266
Molecular FormulaC28H28F2N2O3S2
Molecular Weight542.67 g/mol
Exact Mass542.15
IUPAC Name3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C2CCC(F)(F)CC2)=C(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)C1
InChIInChI=1S/C28H28F2N2O3S2/c1-16-2-7-20(17-8-10-28(29,30)11-9-17)21(12-16)22-13-24(37-25(22)27(34)35)18-3-5-19(6-4-18)32-26(33)23-14-36-15-31-23/h3-6,13-17H,2,7-12H2,1H3,(H,32,33)(H,34,35)
InChIKeyLEBFTEZXFFXQPY-UHFFFAOYSA-N
XLogP8.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-cyclohexyl-1-(oxolane-3-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 123854515
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
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
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
potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67405237
2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 86635515
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
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
2-(dimethylamino)ethyl 3-(1,2,3,4-tetrahydropyridin-4-yl)-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67976735
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 118200266) is 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC1CCC(C2CCC(F)(F)CC2)=C(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)C1.
What is the InChIKey of 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is LEBFTEZXFFXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3S2/c1-16-2-7-20(17-8-10-28(29,30)11-9-17)21(12-16)22-13-24(37-25(22)27(34)35)18-3-5-19(6-4-18)32-26(33)23-14-36-15-31-23/h3-6,13-17H,2,7-12H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 542.67 g/mol, XLogP of 8.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118200266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).