5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid

C28H32N2O4S — CID 70803302

IUPAC5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccn3)cc2)c2cc(C(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C28H32N2O4S/c1-18-8-10-19(11-9-18)26(31)30(22-17-23(28(2,3)4)35-25(22)27(32)33)20-12-14-21(15-13-20)34-24-7-5-6-16-29-24/h5-7,12-19H,8-11H2,1-4H3,(H,32,33)
InChIKeyDGUKEAGXCGZTIT-UHFFFAOYSA-N
MW492.64 g/mol
LogP7.42
Rot. Bonds6

About 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid

5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid (PubChem CID 70803302) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid
PubChem CID70803302
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccn3)cc2)c2cc(C(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C28H32N2O4S/c1-18-8-10-19(11-9-18)26(31)30(22-17-23(28(2,3)4)35-25(22)27(32)33)20-12-14-21(15-13-20)34-24-7-5-6-16-29-24/h5-7,12-19H,8-11H2,1-4H3,(H,32,33)
InChIKeyDGUKEAGXCGZTIT-UHFFFAOYSA-N
XLogP7.42
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(2,6-diethyl-4-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(3-phenoxycyclobutyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,3-thiazol-2-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 160899962
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-2-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
CID 70803423
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 70803293
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 66613194
5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803296
5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67987293
5-[3,3-dimethyl-5-(oxan-4-yloxy)pent-1-ynyl]-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-2-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 58114104
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803298
3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
CID 71251538
5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 88928550
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 71251528
5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 70805087

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid (CID 70803302) is 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccn3)cc2)c2cc(C(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid?
The InChIKey is DGUKEAGXCGZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-18-8-10-19(11-9-18)26(31)30(22-17-23(28(2,3)4)35-25(22)27(32)33)20-12-14-21(15-13-20)34-24-7-5-6-16-29-24/h5-7,12-19H,8-11H2,1-4H3,(H,32,33).
What are the key properties of 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid?
5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid has a molecular weight of 492.64 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(N-(4-methylcyclohexanecarbonyl)-4-pyridin-2-yloxyanilino)thiophene-2-carboxylic acid is sourced from PubChem (CID 70803302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).