5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

C27H30N2O5S — CID 25026277

IUPAC5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccoc4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H30N2O5S/c1-16(2)29(26(31)19-6-4-17(3)5-7-19)22-14-23(35-24(22)27(32)33)18-8-10-21(11-9-18)28-25(30)20-12-13-34-15-20/h8-17,19H,4-7H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyANNCHCPAIFPRJP-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.53
Rot. Bonds7

About 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 25026277) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID25026277
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccoc4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H30N2O5S/c1-16(2)29(26(31)19-6-4-17(3)5-7-19)22-14-23(35-24(22)27(32)33)18-8-10-21(11-9-18)28-25(30)20-12-13-34-15-20/h8-17,19H,4-7H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyANNCHCPAIFPRJP-UHFFFAOYSA-N
XLogP6.53
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67405237
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 86635515
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 69009891
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
CID 68800430
1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
CID 89274940
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 25026277) is 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccoc4)cc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is ANNCHCPAIFPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-16(2)29(26(31)19-6-4-17(3)5-7-19)22-14-23(35-24(22)27(32)33)18-8-10-21(11-9-18)28-25(30)20-12-13-34-15-20/h8-17,19H,4-7H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).