bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one

C38H56N2O6S2 — CID 139089389

IUPACbis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C1N=C(c2cccs2)c2c(O)[nH]c(-c3cccs3)c21
InChIInChI=1S/C14H8N2O2S2.2C12H24O2/c17-13-9-10(12(16-13)8-4-2-6-20-8)14(18)15-11(9)7-3-1-5-19-7;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1-6,15,18H;2*2-11H2,1H3,(H,13,14)
InChIKeyHXRQCCIUFFVUHV-UHFFFAOYSA-N
MW701.01 g/mol
LogP11.49
Rot. Bonds22

About bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one

bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one (PubChem CID 139089389) has the molecular formula C38H56N2O6S2 and a molecular weight of 701.01 g/mol. Its IUPAC name is bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Namebis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
PubChem CID139089389
Molecular FormulaC38H56N2O6S2
Molecular Weight701.01 g/mol
Exact Mass700.36
IUPAC Namebis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C1N=C(c2cccs2)c2c(O)[nH]c(-c3cccs3)c21
InChIInChI=1S/C14H8N2O2S2.2C12H24O2/c17-13-9-10(12(16-13)8-4-2-6-20-8)14(18)15-11(9)7-3-1-5-19-7;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1-6,15,18H;2*2-11H2,1H3,(H,13,14)
InChIKeyHXRQCCIUFFVUHV-UHFFFAOYSA-N
XLogP11.49
TPSA140.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 136592721
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
6-hydroxy-5-methyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one
CID 137126024
4-[methyl-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]butanoic acid
CID 55006274
octadecanoic acid;pyridine
CID 67593140
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
hexanoic acid;1,4-xylene
CID 23205671
bis(dodecanoic acid);pyrazine
CID 139195059
benzene-1,3-diol;decanoic acid
CID 175490572
calcium;hydride;octadecanoic acid;phenol
CID 173411979

Frequently Asked Questions

What is the IUPAC name of bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The IUPAC name of bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one (CID 139089389) is bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one.
What is the SMILES notation for bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The canonical SMILES for bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C1N=C(c2cccs2)c2c(O)[nH]c(-c3cccs3)c21.
What is the InChIKey of bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The InChIKey is HXRQCCIUFFVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2S2.2C12H24O2/c17-13-9-10(12(16-13)8-4-2-6-20-8)14(18)15-11(9)7-3-1-5-19-7;2*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1-6,15,18H;2*2-11H2,1H3,(H,13,14).
What are the key properties of bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one has a molecular weight of 701.01 g/mol, XLogP of 11.49, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecanoic acid);3-hydroxy-1,4-dithiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one is sourced from PubChem (CID 139089389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).