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

C29H16F6N2O2S2 — CID 137059133

IUPAC6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one
SMILESCn1c(O)c2c(c1-c1ccc(-c3ccc(C(F)(F)F)cc3)s1)C(=O)N=C2c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C29H16F6N2O2S2/c1-37-25(21-13-11-19(41-21)15-4-8-17(9-5-15)29(33,34)35)23-22(27(37)39)24(36-26(23)38)20-12-10-18(40-20)14-2-6-16(7-3-14)28(30,31)32/h2-13,39H,1H3
InChIKeyKDCOGAOSEBGJFD-UHFFFAOYSA-N
MW602.58 g/mol
LogP8.88
Rot. Bonds4

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

6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one (PubChem CID 137059133) has the molecular formula C29H16F6N2O2S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one
PubChem CID137059133
Molecular FormulaC29H16F6N2O2S2
Molecular Weight602.58 g/mol
Exact Mass602.06
IUPAC Name6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one
SMILESCn1c(O)c2c(c1-c1ccc(-c3ccc(C(F)(F)F)cc3)s1)C(=O)N=C2c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C29H16F6N2O2S2/c1-37-25(21-13-11-19(41-21)15-4-8-17(9-5-15)29(33,34)35)23-22(27(37)39)24(36-26(23)38)20-12-10-18(40-20)14-2-6-16(7-3-14)28(30,31)32/h2-13,39H,1H3
InChIKeyKDCOGAOSEBGJFD-UHFFFAOYSA-N
XLogP8.88
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one (CID 137059133) is 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one is Cn1c(O)c2c(c1-c1ccc(-c3ccc(C(F)(F)F)cc3)s1)C(=O)N=C2c1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is KDCOGAOSEBGJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2O2S2/c1-37-25(21-13-11-19(41-21)15-4-8-17(9-5-15)29(33,34)35)23-22(27(37)39)24(36-26(23)38)20-12-10-18(40-20)14-2-6-16(7-3-14)28(30,31)32/h2-13,39H,1H3.
What are the key properties of 6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one?
6-hydroxy-5-methyl-1,4-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 602.58 g/mol, XLogP of 8.88, 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-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 137059133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).