2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide

C28H28ClFN6O7S2 — CID 136646933

About 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide

2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 136646933) has the molecular formula C28H28ClFN6O7S2 and a molecular weight of 679.15 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 136646933
• Molecular Formula: C28H28ClFN6O7S2
• Molecular Weight: 679.15 g/mol
• Exact Mass: 678.11
• IUPAC Name: 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(O)c(C(=O)NCCN3CCOCC3)c2c1
• InChI: InChI=1S/C28H28ClFN6O7S2/c1-31-16-2-4-18-19(14-16)24(25(37)32-8-9-35-10-12-43-13-11-35)27(39)36(26(18)38)21-5-3-17(15-20(21)30)33-28(40)34-45(41,42)23-7-6-22(29)44-23/h2-7,14-15,31,39H,8-13H2,1H3,(H,32,37)(H2,33,34,40)
• InChIKey: SGQATLIKVFVMQF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 171.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.15
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (CID 136646933) is 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(O)c(C(=O)NCCN3CCOCC3)c2c1.

What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The InChIKey is SGQATLIKVFVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O7S2/c1-31-16-2-4-18-19(14-16)24(25(37)32-8-9-35-10-12-43-13-11-35)27(39)36(26(18)38)21-5-3-17(15-20(21)30)33-28(40)34-45(41,42)23-7-6-22(29)44-23/h2-7,14-15,31,39H,8-13H2,1H3,(H,32,37)(H2,33,34,40).

What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 679.15 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-fluorophenyl]-3-hydroxy-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 136646933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).