[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C26H25FN4O6S2 — CID 2091922

IUPAC[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12
InChIInChI=1S/C26H25FN4O6S2/c1-16-22-15-23(38-25(22)31(29-16)20-7-3-18(27)4-8-20)26(33)37-17(2)24(32)28-19-5-9-21(10-6-19)39(34,35)30-11-13-36-14-12-30/h3-10,15,17H,11-14H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyXXOXAIWHCQKRNW-KRWDZBQOSA-N
MW572.64 g/mol
LogP3.74
Rot. Bonds7

About [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2091922) has the molecular formula C26H25FN4O6S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2091922
Molecular FormulaC26H25FN4O6S2
Molecular Weight572.64 g/mol
Exact Mass572.12
IUPAC Name[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12
InChIInChI=1S/C26H25FN4O6S2/c1-16-22-15-23(38-25(22)31(29-16)20-7-3-18(27)4-8-20)26(33)37-17(2)24(32)28-19-5-9-21(10-6-19)39(34,35)30-11-13-36-14-12-30/h3-10,15,17H,11-14H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyXXOXAIWHCQKRNW-KRWDZBQOSA-N
XLogP3.74
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 2037070
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2091922) is [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is XXOXAIWHCQKRNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25FN4O6S2/c1-16-22-15-23(38-25(22)31(29-16)20-7-3-18(27)4-8-20)26(33)37-17(2)24(32)28-19-5-9-21(10-6-19)39(34,35)30-11-13-36-14-12-30/h3-10,15,17H,11-14H2,1-2H3,(H,28,32)/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2091922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).