5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

C31H38N2O4S — CID 70805087

IUPAC5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1cc(N(C(=O)C2CCCCC2)C2CCC(Oc3ccnc4ccccc34)CC2)c(C(=O)O)s1
InChIInChI=1S/C31H38N2O4S/c1-31(2,3)27-19-25(28(38-27)30(35)36)33(29(34)20-9-5-4-6-10-20)21-13-15-22(16-14-21)37-26-17-18-32-24-12-8-7-11-23(24)26/h7-8,11-12,17-22H,4-6,9-10,13-16H2,1-3H3,(H,35,36)
InChIKeyBUDUKHWVXVCDBG-UHFFFAOYSA-N
MW534.72 g/mol
LogP7.60
Rot. Bonds6

About 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 70805087) has the molecular formula C31H38N2O4S and a molecular weight of 534.72 g/mol. Its IUPAC name is 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
PubChem CID70805087
Molecular FormulaC31H38N2O4S
Molecular Weight534.72 g/mol
Exact Mass534.26
IUPAC Name5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1cc(N(C(=O)C2CCCCC2)C2CCC(Oc3ccnc4ccccc34)CC2)c(C(=O)O)s1
InChIInChI=1S/C31H38N2O4S/c1-31(2,3)27-19-25(28(38-27)30(35)36)33(29(34)20-9-5-4-6-10-20)21-13-15-22(16-14-21)37-26-17-18-32-24-12-8-7-11-23(24)26/h7-8,11-12,17-22H,4-6,9-10,13-16H2,1-3H3,(H,35,36)
InChIKeyBUDUKHWVXVCDBG-UHFFFAOYSA-N
XLogP7.60
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 70803293
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-[(2-oxo-1H-pyrimidin-6-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 70803308
5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803296
3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 70805154
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 66613194
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-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 70805016
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-methylcyclohexanecarbonyl)-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 71251528
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 58113904
3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 50906584
3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 58113957

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 70805087) is 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC(C)(C)c1cc(N(C(=O)C2CCCCC2)C2CCC(Oc3ccnc4ccccc34)CC2)c(C(=O)O)s1.
What is the InChIKey of 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is BUDUKHWVXVCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4S/c1-31(2,3)27-19-25(28(38-27)30(35)36)33(29(34)20-9-5-4-6-10-20)21-13-15-22(16-14-21)37-26-17-18-32-24-12-8-7-11-23(24)26/h7-8,11-12,17-22H,4-6,9-10,13-16H2,1-3H3,(H,35,36).
What are the key properties of 5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 534.72 g/mol, XLogP of 7.60, 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-[cyclohexanecarbonyl-(4-quinolin-4-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).