2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid

C25H20N2O4S — CID 11442153

IUPAC2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C25H20N2O4S/c28-23(27-20(25(30)31)14-16-8-2-1-3-9-16)18-11-5-6-12-19(18)26-24(29)22-15-17-10-4-7-13-21(17)32-22/h1-13,15,20H,14H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyAFTWTNFGJVGUOC-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.58
Rot. Bonds7

About 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid

2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 11442153) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID11442153
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C25H20N2O4S/c28-23(27-20(25(30)31)14-16-8-2-1-3-9-16)18-11-5-6-12-19(18)26-24(29)22-15-17-10-4-7-13-21(17)32-22/h1-13,15,20H,14H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyAFTWTNFGJVGUOC-UHFFFAOYSA-N
XLogP4.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid (CID 11442153) is 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is AFTWTNFGJVGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-23(27-20(25(30)31)14-16-8-2-1-3-9-16)18-11-5-6-12-19(18)26-24(29)22-15-17-10-4-7-13-21(17)32-22/h1-13,15,20H,14H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 444.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11442153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).