3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one

C27H27ClFN3O5S2 — CID 58054447

About 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one

3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one (PubChem CID 58054447) has the molecular formula C27H27ClFN3O5S2 and a molecular weight of 592.11 g/mol. Its IUPAC name is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one
• PubChem CID: 58054447
• Molecular Formula: C27H27ClFN3O5S2
• Molecular Weight: 592.11 g/mol
• Exact Mass: 591.11
• IUPAC Name: 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one
• SMILES: COc1cc(F)cc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H]2COCCN2)c1
• InChI: InChI=1S/C27H27ClFN3O5S2/c1-36-24-13-19(29)12-22-27(24)21(16-39(34,35)26-8-7-25(28)38-26)31-32(22)14-18-4-2-3-17(11-18)5-6-23(33)20-15-37-10-9-30-20/h2-4,7-8,11-13,20,30H,5-6,9-10,14-16H2,1H3/t20-/m1/s1
• InChIKey: AQMPAHRQTVUQQB-HXUWFJFHSA-N
• XLogP: 4.41
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.11
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one?

The IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one (CID 58054447) is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one.

What is the SMILES notation for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one?

The canonical SMILES for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one is COc1cc(F)cc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@H]2COCCN2)c1.

What is the InChIKey of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one?

The InChIKey is AQMPAHRQTVUQQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27ClFN3O5S2/c1-36-24-13-19(29)12-22-27(24)21(16-39(34,35)26-8-7-25(28)38-26)31-32(22)14-18-4-2-3-17(11-18)5-6-23(33)20-15-37-10-9-30-20/h2-4,7-8,11-13,20,30H,5-6,9-10,14-16H2,1H3/t20-/m1/s1.

What are the key properties of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one?

3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one has a molecular weight of 592.11 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one is sourced from PubChem (CID 58054447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).