(E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid

C28H22ClNO3S — CID 158621483

About (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 158621483) has the molecular formula C28H22ClNO3S and a molecular weight of 488.01 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 158621483
• Molecular Formula: C28H22ClNO3S
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.10
• IUPAC Name: (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(/C(=C(\c2ncccc2Cl)C2CCC2)c2ccc3c(c2)CC(=O)S3)cc1
• InChI: InChI=1S/C28H22ClNO3S/c29-22-5-2-14-30-28(22)27(18-3-1-4-18)26(19-9-6-17(7-10-19)8-13-24(31)32)20-11-12-23-21(15-20)16-25(33)34-23/h2,5-15,18H,1,3-4,16H2,(H,31,32)/b13-8+,27-26+
• InChIKey: HYBAFUVJVZRSDX-MPADYNMASA-N
• XLogP: 6.77
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 158621483) is (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ncccc2Cl)C2CCC2)c2ccc3c(c2)CC(=O)S3)cc1.

What is the InChIKey of (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is HYBAFUVJVZRSDX-MPADYNMASA-N. The full InChI is InChI=1S/C28H22ClNO3S/c29-22-5-2-14-30-28(22)27(18-3-1-4-18)26(19-9-6-17(7-10-19)8-13-24(31)32)20-11-12-23-21(15-20)16-25(33)34-23/h2,5-15,18H,1,3-4,16H2,(H,31,32)/b13-8+,27-26+.

What are the key properties of (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 488.01 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-2-(3-chloro-2-pyridinyl)-2-cyclobutyl-1-(2-oxo-3H-1-benzothiophen-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 158621483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).