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

C21H18ClNO3S — CID 7721513

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

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721513) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• PubChem CID: 7721513
• Molecular Formula: C21H18ClNO3S
• Molecular Weight: 399.90 g/mol
• Exact Mass: 399.07
• IUPAC Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• SMILES: Cc1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2sc3ccccc3c2Cl)c1
• InChI: InChI=1S/C21H18ClNO3S/c1-13-6-5-7-15(12-13)23-21(25)14(2)26-19(24)11-10-18-20(22)16-8-3-4-9-17(16)27-18/h3-12,14H,1-2H3,(H,23,25)/b11-10+/t14-/m0/s1
• InChIKey: DBXKSMVOQXTPEY-VNDWYCCKSA-N
• XLogP: 5.45
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.90
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721513) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

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

The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2sc3ccccc3c2Cl)c1.

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

The InChIKey is DBXKSMVOQXTPEY-VNDWYCCKSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-13-6-5-7-15(12-13)23-21(25)14(2)26-19(24)11-10-18-20(22)16-8-3-4-9-17(16)27-18/h3-12,14H,1-2H3,(H,23,25)/b11-10+/t14-/m0/s1.

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

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 399.90 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).