2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid

C28H25FN2O4S — CID 53492222

IUPAC2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)NC(C(=O)O)c3cccs3)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN2O4S/c1-35-24-14-6-20(7-15-24)18-31(23-12-10-22(29)11-13-23)17-19-4-8-21(9-5-19)27(32)30-26(28(33)34)25-3-2-16-36-25/h2-16,26H,17-18H2,1H3,(H,30,32)(H,33,34)
InChIKeyLONQXPYWMQENGX-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.66
Rot. Bonds10

About 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid

2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 53492222) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID53492222
Molecular FormulaC28H25FN2O4S
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC Name2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)NC(C(=O)O)c3cccs3)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN2O4S/c1-35-24-14-6-20(7-15-24)18-31(23-12-10-22(29)11-13-23)17-19-4-8-21(9-5-19)27(32)30-26(28(33)34)25-3-2-16-36-25/h2-16,26H,17-18H2,1H3,(H,30,32)(H,33,34)
InChIKeyLONQXPYWMQENGX-UHFFFAOYSA-N
XLogP5.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid (CID 53492222) is 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid is COc1ccc(CN(Cc2ccc(C(=O)NC(C(=O)O)c3cccs3)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is LONQXPYWMQENGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-35-24-14-6-20(7-15-24)18-31(23-12-10-22(29)11-13-23)17-19-4-8-21(9-5-19)27(32)30-26(28(33)34)25-3-2-16-36-25/h2-16,26H,17-18H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 504.58 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-fluoro-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 53492222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).