4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C26H27NO4S — CID 163566836

IUPAC4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO4S/c1-16-23(25(28)27-21-12-8-20(9-13-21)26(29)30)24(17(2)32-16)31-22-14-10-19(11-15-22)18-6-4-3-5-7-18/h3-7,10-11,14-15,20-21H,8-9,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyFVXWKLSMPPGGLH-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.20
Rot. Bonds6

About 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 163566836) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID163566836
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO4S/c1-16-23(25(28)27-21-12-8-20(9-13-21)26(29)30)24(17(2)32-16)31-22-14-10-19(11-15-22)18-6-4-3-5-7-18/h3-7,10-11,14-15,20-21H,8-9,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyFVXWKLSMPPGGLH-UHFFFAOYSA-N
XLogP6.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 163566836) is 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FVXWKLSMPPGGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-16-23(25(28)27-21-12-8-20(9-13-21)26(29)30)24(17(2)32-16)31-22-14-10-19(11-15-22)18-6-4-3-5-7-18/h3-7,10-11,14-15,20-21H,8-9,12-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).