3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid

C22H20N2O2S2 — CID 59773066

IUPAC3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid
SMILESCc1sc(-c2cc3cc(CNCCC(=O)O)ccc3s2)nc1-c1ccccc1
InChIInChI=1S/C22H20N2O2S2/c1-14-21(16-5-3-2-4-6-16)24-22(27-14)19-12-17-11-15(7-8-18(17)28-19)13-23-10-9-20(25)26/h2-8,11-12,23H,9-10,13H2,1H3,(H,25,26)
InChIKeyAUDGRUALYQZBDJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.56
Rot. Bonds7

About 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid

3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid (PubChem CID 59773066) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid
PubChem CID59773066
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid
SMILESCc1sc(-c2cc3cc(CNCCC(=O)O)ccc3s2)nc1-c1ccccc1
InChIInChI=1S/C22H20N2O2S2/c1-14-21(16-5-3-2-4-6-16)24-22(27-14)19-12-17-11-15(7-8-18(17)28-19)13-23-10-9-20(25)26/h2-8,11-12,23H,9-10,13H2,1H3,(H,25,26)
InChIKeyAUDGRUALYQZBDJ-UHFFFAOYSA-N
XLogP5.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid (CID 59773066) is 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid is Cc1sc(-c2cc3cc(CNCCC(=O)O)ccc3s2)nc1-c1ccccc1.
What is the InChIKey of 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid?
The InChIKey is AUDGRUALYQZBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-14-21(16-5-3-2-4-6-16)24-22(27-14)19-12-17-11-15(7-8-18(17)28-19)13-23-10-9-20(25)26/h2-8,11-12,23H,9-10,13H2,1H3,(H,25,26).
What are the key properties of 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid?
3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid has a molecular weight of 408.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzothiophen-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).