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

C28H38N2O4S — CID 70803293

IUPAC5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccnc3)CC2)CC1
InChIInChI=1S/C28H38N2O4S/c1-18-7-9-19(10-8-18)26(31)30(23-16-24(28(2,3)4)35-25(23)27(32)33)20-11-13-21(14-12-20)34-22-6-5-15-29-17-22/h5-6,15-21H,7-14H2,1-4H3,(H,32,33)
InChIKeyILFNHTWTBCPROJ-UHFFFAOYSA-N
MW498.69 g/mol
LogP6.69
Rot. Bonds6

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

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 70803293) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
PubChem CID70803293
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccnc3)CC2)CC1
InChIInChI=1S/C28H38N2O4S/c1-18-7-9-19(10-8-18)26(31)30(23-16-24(28(2,3)4)35-25(23)27(32)33)20-11-13-21(14-12-20)34-22-6-5-15-29-17-22/h5-6,15-21H,7-14H2,1-4H3,(H,32,33)
InChIKeyILFNHTWTBCPROJ-UHFFFAOYSA-N
XLogP6.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 70803293) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(Oc3cccnc3)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ILFNHTWTBCPROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-18-7-9-19(10-8-18)26(31)30(23-16-24(28(2,3)4)35-25(23)27(32)33)20-11-13-21(14-12-20)34-22-6-5-15-29-17-22/h5-6,15-21H,7-14H2,1-4H3,(H,32,33).
What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 498.69 g/mol, XLogP of 6.69, 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-[(4-methylcyclohexanecarbonyl)-(4-pyridin-3-yloxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).