5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one

C23H18F3N5O2S — CID 122189815

IUPAC5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](N1Cc2sc(-c3cncc(F)c3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H18F3N5O2S/c1-13(23(33,10-30-12-28-11-29-30)18-3-2-15(24)5-19(18)26)31-9-21-17(22(31)32)6-20(34-21)14-4-16(25)8-27-7-14/h2-8,11-13,33H,9-10H2,1H3/t13-,23-/m1/s1
InChIKeyFMCBXUBRSHPACC-JCQPUDPBSA-N
MW485.49 g/mol
LogP3.75
Rot. Bonds6

About 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one

5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one (PubChem CID 122189815) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
PubChem CID122189815
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](N1Cc2sc(-c3cncc(F)c3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H18F3N5O2S/c1-13(23(33,10-30-12-28-11-29-30)18-3-2-15(24)5-19(18)26)31-9-21-17(22(31)32)6-20(34-21)14-4-16(25)8-27-7-14/h2-8,11-13,33H,9-10H2,1H3/t13-,23-/m1/s1
InChIKeyFMCBXUBRSHPACC-JCQPUDPBSA-N
XLogP3.75
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one (CID 122189815) is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one is C[C@@H](N1Cc2sc(-c3cncc(F)c3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one?
The InChIKey is FMCBXUBRSHPACC-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-13(23(33,10-30-12-28-11-29-30)18-3-2-15(24)5-19(18)26)31-9-21-17(22(31)32)6-20(34-21)14-4-16(25)8-27-7-14/h2-8,11-13,33H,9-10H2,1H3/t13-,23-/m1/s1.
What are the key properties of 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one?
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one has a molecular weight of 485.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(5-fluoro-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 122189815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).