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

C22H20ClNO3S — CID 7721503

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

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721503) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• PubChem CID: 7721503
• Molecular Formula: C22H20ClNO3S
• Molecular Weight: 413.93 g/mol
• Exact Mass: 413.09
• IUPAC Name: [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
• SMILES: C[C@H](OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C22H20ClNO3S/c1-15(22(26)24(2)14-16-8-4-3-5-9-16)27-20(25)13-12-19-21(23)17-10-6-7-11-18(17)28-19/h3-13,15H,14H2,1-2H3/b13-12+/t15-/m0/s1
• InChIKey: KTMJVGZCAJTKGM-LHNRBYRGSA-N
• XLogP: 5.16
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.93
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
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-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721503) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

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

The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)N(C)Cc1ccccc1.

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

The InChIKey is KTMJVGZCAJTKGM-LHNRBYRGSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-15(22(26)24(2)14-16-8-4-3-5-9-16)27-20(25)13-12-19-21(23)17-10-6-7-11-18(17)28-19/h3-13,15H,14H2,1-2H3/b13-12+/t15-/m0/s1.

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

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 413.93 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).