methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate

C23H18ClFN4O7S2 — CID 20800244

About methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate

methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 20800244) has the molecular formula C23H18ClFN4O7S2 and a molecular weight of 581.00 g/mol. Its IUPAC name is methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate
• PubChem CID: 20800244
• Molecular Formula: C23H18ClFN4O7S2
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.03
• IUPAC Name: methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate
• SMILES: CNc1ccc2c(c1)C(C(=O)OC)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
• InChI: InChI=1S/C23H18ClFN4O7S2/c1-26-11-3-5-13-14(9-11)19(22(32)36-2)21(31)29(20(13)30)16-6-4-12(10-15(16)25)27-23(33)28-38(34,35)18-8-7-17(24)37-18/h3-10,19,26H,1-2H3,(H2,27,28,33)
• InChIKey: KJLBACLMFVHUIW-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The IUPAC name of methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 20800244) is methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate.

What is the SMILES notation for methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The canonical SMILES for methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate is CNc1ccc2c(c1)C(C(=O)OC)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.

What is the InChIKey of methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The InChIKey is KJLBACLMFVHUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O7S2/c1-26-11-3-5-13-14(9-11)19(22(32)36-2)21(31)29(20(13)30)16-6-4-12(10-15(16)25)27-23(33)28-38(34,35)18-8-7-17(24)37-18/h3-10,19,26H,1-2H3,(H2,27,28,33).

What are the key properties of methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate?

methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 581.00 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-6-(methylamino)-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 20800244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).