2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

C31H28N2O3S — CID 66578197

About 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (PubChem CID 66578197) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
• PubChem CID: 66578197
• Molecular Formula: C31H28N2O3S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1NCCc1cc2ccccc2s1
• InChI: InChI=1S/C31H28N2O3S/c1-20-29(32-17-14-26-18-24-4-2-3-5-27(24)37-26)30(36-33-20)23-8-6-21(7-9-23)22-10-12-25(13-11-22)31(15-16-31)19-28(34)35/h2-13,18,32H,14-17,19H2,1H3,(H,34,35)
• InChIKey: FPUVXIFZOPXRQR-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (CID 66578197) is 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1NCCc1cc2ccccc2s1.

What is the InChIKey of 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?

The InChIKey is FPUVXIFZOPXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-20-29(32-17-14-26-18-24-4-2-3-5-27(24)37-26)30(36-33-20)23-8-6-21(7-9-23)22-10-12-25(13-11-22)31(15-16-31)19-28(34)35/h2-13,18,32H,14-17,19H2,1H3,(H,34,35).

What are the key properties of 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?

2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid has a molecular weight of 508.64 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 66578197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).