4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C25H24BrNO3S — CID 170123741

IUPAC4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc(Br)c1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24BrNO3S/c26-23-21(14-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22(15-31-23)24(28)27-20-12-10-19(11-13-20)25(29)30/h1-9,15,19-20H,10-14H2,(H,27,28)(H,29,30)
InChIKeyMVYHSKXMDCHYTH-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.14
Rot. Bonds6

About 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170123741) has the molecular formula C25H24BrNO3S and a molecular weight of 498.44 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170123741
Molecular FormulaC25H24BrNO3S
Molecular Weight498.44 g/mol
Exact Mass497.07
IUPAC Name4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc(Br)c1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24BrNO3S/c26-23-21(14-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22(15-31-23)24(28)27-20-12-10-19(11-13-20)25(29)30/h1-9,15,19-20H,10-14H2,(H,27,28)(H,29,30)
InChIKeyMVYHSKXMDCHYTH-UHFFFAOYSA-N
XLogP6.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170123741) is 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1csc(Br)c1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MVYHSKXMDCHYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO3S/c26-23-21(14-16-6-8-18(9-7-16)17-4-2-1-3-5-17)22(15-31-23)24(28)27-20-12-10-19(11-13-20)25(29)30/h1-9,15,19-20H,10-14H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 498.44 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170123741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).