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

C23H20F2N6O3S — CID 122189816

IUPAC5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one
SMILESCOc1ncc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1
InChIInChI=1S/C23H20F2N6O3S/c1-13(23(33,10-30-12-26-11-29-30)17-4-3-15(24)5-18(17)25)31-9-20-16(21(31)32)6-19(35-20)14-7-27-22(34-2)28-8-14/h3-8,11-13,33H,9-10H2,1-2H3/t13-,23-/m1/s1
InChIKeyRWBHRWOWSGMNEC-JCQPUDPBSA-N
MW498.52 g/mol
LogP3.02
Rot. Bonds7

About 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one (PubChem CID 122189816) has the molecular formula C23H20F2N6O3S and a molecular weight of 498.52 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-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one
PubChem CID122189816
Molecular FormulaC23H20F2N6O3S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC Name5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one
SMILESCOc1ncc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1
InChIInChI=1S/C23H20F2N6O3S/c1-13(23(33,10-30-12-26-11-29-30)17-4-3-15(24)5-18(17)25)31-9-20-16(21(31)32)6-19(35-20)14-7-27-22(34-2)28-8-14/h3-8,11-13,33H,9-10H2,1-2H3/t13-,23-/m1/s1
InChIKeyRWBHRWOWSGMNEC-JCQPUDPBSA-N
XLogP3.02
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one (CID 122189816) is 5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one is COc1ncc(-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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one?
The InChIKey is RWBHRWOWSGMNEC-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H20F2N6O3S/c1-13(23(33,10-30-12-26-11-29-30)17-4-3-15(24)5-18(17)25)31-9-20-16(21(31)32)6-19(35-20)14-7-27-22(34-2)28-8-14/h3-8,11-13,33H,9-10H2,1-2H3/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-(2-methoxypyrimidin-5-yl)-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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one has a molecular weight of 498.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxypyrimidin-5-yl)-6H-thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 122189816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).