[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C₁₈H₂₀ClNO₃S — CID 43032018

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 43032018) has the molecular formula C₁₈H₂₀ClNO₃S and a molecular weight of 365.88 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• PubChem CID: 43032018
• Molecular Formula: C₁₈H₂₀ClNO₃S
• Molecular Weight: 365.88 g/mol
• Exact Mass: 365.09
• IUPAC Name: [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• SMILES: CC(C)C(C)NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl
• InChI: InChI=1S/C18H20ClNO3S/c1-11(2)12(3)20-16(21)10-23-17(22)9-8-15-18(19)13-6-4-5-7-14(13)24-15/h4-9,11-12H,10H2,1-3H3,(H,20,21)/b9-8+
• InChIKey: NYIPRQUYHAOXAF-CMDGGOBGSA-N
• XLogP: 4.27
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.88
LogP ≤ 5	4.27
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 [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 43032018) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is CC(C)C(C)NC(=O)COC(=O)/C=C/c1sc2ccccc2c1Cl.

What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The InChIKey is NYIPRQUYHAOXAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-11(2)12(3)20-16(21)10-23-17(22)9-8-15-18(19)13-6-4-5-7-14(13)24-15/h4-9,11-12H,10H2,1-3H3,(H,20,21)/b9-8+.

What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 365.88 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 43032018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43032018 — identifiers, structure, computed properties (public domain)

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