[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C21H17ClO4S — CID 7721527

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721527) has the molecular formula C21H17ClO4S and a molecular weight of 400.88 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• PubChem CID: 7721527
• Molecular Formula: C21H17ClO4S
• Molecular Weight: 400.88 g/mol
• Exact Mass: 400.05
• IUPAC Name: [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• SMILES: COc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2sc3ccccc3c2Cl)cc1
• InChI: InChI=1S/C21H17ClO4S/c1-13(21(24)14-7-9-15(25-2)10-8-14)26-19(23)12-11-18-20(22)16-5-3-4-6-17(16)27-18/h3-13H,1-2H3/b12-11+/t13-/m0/s1
• InChIKey: YDNKQWLQWBBJBA-YLSINNKHSA-N
• XLogP: 5.39
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.88
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721527) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is COc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2sc3ccccc3c2Cl)cc1.

What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The InChIKey is YDNKQWLQWBBJBA-YLSINNKHSA-N. The full InChI is InChI=1S/C21H17ClO4S/c1-13(21(24)14-7-9-15(25-2)10-8-14)26-19(23)12-11-18-20(22)16-5-3-4-6-17(16)27-18/h3-13H,1-2H3/b12-11+/t13-/m0/s1.

What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 400.88 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).