[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

C17H16BrClN2O5S2 — CID 2497049

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2497049) has the molecular formula C17H16BrClN2O5S2 and a molecular weight of 507.82 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2497049
• Molecular Formula: C17H16BrClN2O5S2
• Molecular Weight: 507.82 g/mol
• Exact Mass: 505.94
• IUPAC Name: [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(Br)s1
• InChI: InChI=1S/C17H16BrClN2O5S2/c1-10-12(17(19)21(20-10)11-6-7-28(24,25)9-11)2-5-16(23)26-8-13(22)14-3-4-15(18)27-14/h2-5,11H,6-9H2,1H3/b5-2+/t11-/m0/s1
• InChIKey: QFQFMVXRDSYGOT-DGXRNCNBSA-N
• XLogP: 3.47
• TPSA: 95.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.82
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2497049) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(Br)s1.

What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is QFQFMVXRDSYGOT-DGXRNCNBSA-N. The full InChI is InChI=1S/C17H16BrClN2O5S2/c1-10-12(17(19)21(20-10)11-6-7-28(24,25)9-11)2-5-16(23)26-8-13(22)14-3-4-15(18)27-14/h2-5,11H,6-9H2,1H3/b5-2+/t11-/m0/s1.

What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 507.82 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2497049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).