3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C31H31NO5S — CID 123262733

About 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 123262733) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• PubChem CID: 123262733
• Molecular Formula: C31H31NO5S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.19
• IUPAC Name: 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• SMILES: CC(C)c1ccccc1-c1sc2cc(OC(=O)C(N)C(C)C)ccc2c1Oc1ccc(C=CC(=O)O)cc1
• InChI: InChI=1S/C31H31NO5S/c1-18(2)23-7-5-6-8-24(23)30-29(36-21-12-9-20(10-13-21)11-16-27(33)34)25-15-14-22(17-26(25)38-30)37-31(35)28(32)19(3)4/h5-19,28H,32H2,1-4H3,(H,33,34)
• InChIKey: YVJZSPNXAIQNBY-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 123262733) is 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(C)c1ccccc1-c1sc2cc(OC(=O)C(N)C(C)C)ccc2c1Oc1ccc(C=CC(=O)O)cc1.

What is the InChIKey of 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The InChIKey is YVJZSPNXAIQNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5S/c1-18(2)23-7-5-6-8-24(23)30-29(36-21-12-9-20(10-13-21)11-16-27(33)34)25-15-14-22(17-26(25)38-30)37-31(35)28(32)19(3)4/h5-19,28H,32H2,1-4H3,(H,33,34).

What are the key properties of 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 529.66 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-(2-amino-3-methylbutanoyl)oxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123262733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).