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

C27H27ClFN3O5S2 — CID 58054412

IUPAC3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@@H]2COCCN2)c1
InChIInChI=1S/C27H27ClFN3O5S2/c1-36-27-19(29)6-7-22-26(27)21(16-39(34,35)25-10-9-24(28)38-25)31-32(22)14-18-4-2-3-17(13-18)5-8-23(33)20-15-37-12-11-30-20/h2-4,6-7,9-10,13,20,30H,5,8,11-12,14-16H2,1H3/t20-/m0/s1
InChIKeyFOPOEECTQPSNOL-FQEVSTJZSA-N
MW592.11 g/mol
LogP4.41
Rot. Bonds10

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

3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one (PubChem CID 58054412) 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]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one
PubChem CID58054412
Molecular FormulaC27H27ClFN3O5S2
Molecular Weight592.11 g/mol
Exact Mass591.11
IUPAC Name3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one
SMILESCOc1c(F)ccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)[C@@H]2COCCN2)c1
InChIInChI=1S/C27H27ClFN3O5S2/c1-36-27-19(29)6-7-22-26(27)21(16-39(34,35)25-10-9-24(28)38-25)31-32(22)14-18-4-2-3-17(13-18)5-8-23(33)20-15-37-12-11-30-20/h2-4,6-7,9-10,13,20,30H,5,8,11-12,14-16H2,1H3/t20-/m0/s1
InChIKeyFOPOEECTQPSNOL-FQEVSTJZSA-N
XLogP4.41
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.11
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one?
The IUPAC name of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one (CID 58054412) is 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one.
What is the SMILES notation for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one?
The canonical SMILES for 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one is COc1c(F)ccc2c1c(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]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one?
The InChIKey is FOPOEECTQPSNOL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H27ClFN3O5S2/c1-36-27-19(29)6-7-22-26(27)21(16-39(34,35)25-10-9-24(28)38-25)31-32(22)14-18-4-2-3-17(13-18)5-8-23(33)20-15-37-12-11-30-20/h2-4,6-7,9-10,13,20,30H,5,8,11-12,14-16H2,1H3/t20-/m0/s1.
What are the key properties of 3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one?
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-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]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one is sourced from PubChem (CID 58054412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).