6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one

C27H12F6N2O2S2 — CID 137072221

IUPAC6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one
SMILESCn1c(O)c2c(c1-c1ccc(-c3cc(F)c(F)c(F)c3)s1)C(=O)N=C2c1ccc(-c2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C27H12F6N2O2S2/c1-35-25(19-5-3-17(39-19)11-8-14(30)23(33)15(31)9-11)21-20(27(35)37)24(34-26(21)36)18-4-2-16(38-18)10-6-12(28)22(32)13(29)7-10/h2-9,37H,1H3
InChIKeySNGFIUPHQNZWSB-UHFFFAOYSA-N
MW574.53 g/mol
LogP7.68
Rot. Bonds4

About 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one

6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one (PubChem CID 137072221) has the molecular formula C27H12F6N2O2S2 and a molecular weight of 574.53 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one
PubChem CID137072221
Molecular FormulaC27H12F6N2O2S2
Molecular Weight574.53 g/mol
Exact Mass574.02
IUPAC Name6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one
SMILESCn1c(O)c2c(c1-c1ccc(-c3cc(F)c(F)c(F)c3)s1)C(=O)N=C2c1ccc(-c2cc(F)c(F)c(F)c2)s1
InChIInChI=1S/C27H12F6N2O2S2/c1-35-25(19-5-3-17(39-19)11-8-14(30)23(33)15(31)9-11)21-20(27(35)37)24(34-26(21)36)18-4-2-16(38-18)10-6-12(28)22(32)13(29)7-10/h2-9,37H,1H3
InChIKeySNGFIUPHQNZWSB-UHFFFAOYSA-N
XLogP7.68
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one (CID 137072221) is 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one is Cn1c(O)c2c(c1-c1ccc(-c3cc(F)c(F)c(F)c3)s1)C(=O)N=C2c1ccc(-c2cc(F)c(F)c(F)c2)s1.
What is the InChIKey of 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is SNGFIUPHQNZWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F6N2O2S2/c1-35-25(19-5-3-17(39-19)11-8-14(30)23(33)15(31)9-11)21-20(27(35)37)24(34-26(21)36)18-4-2-16(38-18)10-6-12(28)22(32)13(29)7-10/h2-9,37H,1H3.
What are the key properties of 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 574.53 g/mol, XLogP of 7.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-1,4-bis[5-(3,4,5-trifluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 137072221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).