3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid

C30H27N3O5S — CID 58979142

IUPAC3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
SMILESCc1oc(-c2cc3ccccc3s2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccn2)c1
InChIInChI=1S/C30H27N3O5S/c1-19-24(33-30(38-19)27-17-21-6-2-3-8-26(21)39-27)13-15-37-23-11-9-20(10-12-28(34)35)22(16-23)18-32-29(36)25-7-4-5-14-31-25/h2-9,11,14,16-17H,10,12-13,15,18H2,1H3,(H,32,36)(H,34,35)
InChIKeySHHKGVSFHJKOIM-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.83
Rot. Bonds11

About 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid

3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid (PubChem CID 58979142) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
PubChem CID58979142
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
SMILESCc1oc(-c2cc3ccccc3s2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccn2)c1
InChIInChI=1S/C30H27N3O5S/c1-19-24(33-30(38-19)27-17-21-6-2-3-8-26(21)39-27)13-15-37-23-11-9-20(10-12-28(34)35)22(16-23)18-32-29(36)25-7-4-5-14-31-25/h2-9,11,14,16-17H,10,12-13,15,18H2,1H3,(H,32,36)(H,34,35)
InChIKeySHHKGVSFHJKOIM-UHFFFAOYSA-N
XLogP5.83
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid (CID 58979142) is 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid is Cc1oc(-c2cc3ccccc3s2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccccn2)c1.
What is the InChIKey of 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is SHHKGVSFHJKOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-19-24(33-30(38-19)27-17-21-6-2-3-8-26(21)39-27)13-15-37-23-11-9-20(10-12-28(34)35)22(16-23)18-32-29(36)25-7-4-5-14-31-25/h2-9,11,14,16-17H,10,12-13,15,18H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid?
3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 541.63 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).