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

C24H21F2N5O3S — CID 122189814

IUPAC5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
SMILESCOc1ccc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1
InChIInChI=1S/C24H21F2N5O3S/c1-14(24(33,11-30-13-27-12-29-30)18-5-4-16(25)7-19(18)26)31-10-21-17(23(31)32)8-20(35-21)15-3-6-22(34-2)28-9-15/h3-9,12-14,33H,10-11H2,1-2H3/t14-,24-/m1/s1
InChIKeyCOQVDVSOMJWWKG-JBEBIEQOSA-N
MW497.53 g/mol
LogP3.62
Rot. Bonds7

About 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxy-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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one (PubChem CID 122189814) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 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-(6-methoxy-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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
PubChem CID122189814
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one
SMILESCOc1ccc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1
InChIInChI=1S/C24H21F2N5O3S/c1-14(24(33,11-30-13-27-12-29-30)18-5-4-16(25)7-19(18)26)31-10-21-17(23(31)32)8-20(35-21)15-3-6-22(34-2)28-9-15/h3-9,12-14,33H,10-11H2,1-2H3/t14-,24-/m1/s1
InChIKeyCOQVDVSOMJWWKG-JBEBIEQOSA-N
XLogP3.62
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(6-methoxy-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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one (CID 122189814) is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxy-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-(6-methoxy-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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one is COc1ccc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1.
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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one?
The InChIKey is COQVDVSOMJWWKG-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c1-14(24(33,11-30-13-27-12-29-30)18-5-4-16(25)7-19(18)26)31-10-21-17(23(31)32)8-20(35-21)15-3-6-22(34-2)28-9-15/h3-9,12-14,33H,10-11H2,1-2H3/t14-,24-/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-(6-methoxy-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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one has a molecular weight of 497.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(6-methoxy-3-pyridinyl)-6H-thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 122189814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).