5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one

C24H28N2O2S2 — CID 137003846

IUPAC5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one
SMILESCCC(C)CCC(CC)Cn1c(O)c2c(c1-c1cccs1)C(=O)N=C2c1cccs1
InChIInChI=1S/C24H28N2O2S2/c1-4-15(3)10-11-16(5-2)14-26-22(18-9-7-13-30-18)20-19(24(26)28)21(25-23(20)27)17-8-6-12-29-17/h6-9,12-13,15-16,28H,4-5,10-11,14H2,1-3H3
InChIKeyQADNXXZCBUYNMX-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.83
Rot. Bonds9

About 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one

5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one (PubChem CID 137003846) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one
PubChem CID137003846
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC Name5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one
SMILESCCC(C)CCC(CC)Cn1c(O)c2c(c1-c1cccs1)C(=O)N=C2c1cccs1
InChIInChI=1S/C24H28N2O2S2/c1-4-15(3)10-11-16(5-2)14-26-22(18-9-7-13-30-18)20-19(24(26)28)21(25-23(20)27)17-8-6-12-29-17/h6-9,12-13,15-16,28H,4-5,10-11,14H2,1-3H3
InChIKeyQADNXXZCBUYNMX-UHFFFAOYSA-N
XLogP6.83
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one (CID 137003846) is 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one is CCC(C)CCC(CC)Cn1c(O)c2c(c1-c1cccs1)C(=O)N=C2c1cccs1.
What is the InChIKey of 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is QADNXXZCBUYNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-4-15(3)10-11-16(5-2)14-26-22(18-9-7-13-30-18)20-19(24(26)28)21(25-23(20)27)17-8-6-12-29-17/h6-9,12-13,15-16,28H,4-5,10-11,14H2,1-3H3.
What are the key properties of 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one?
5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 440.63 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-5-methylheptyl)-6-hydroxy-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 137003846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).