2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid

C18H12N2O6S2 — CID 132564005

IUPAC2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2=C(c3cccs3)N(CC(=O)O)C(=O)C2=C1c1cccs1
InChIInChI=1S/C18H12N2O6S2/c21-11(22)7-19-15(9-3-1-5-27-9)13-14(18(19)26)16(10-4-2-6-28-10)20(17(13)25)8-12(23)24/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKeyVYLBKHOGZHUYAG-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.79
Rot. Bonds6

About 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid

2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 132564005) has the molecular formula C18H12N2O6S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID132564005
Molecular FormulaC18H12N2O6S2
Molecular Weight416.44 g/mol
Exact Mass416.01
IUPAC Name2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2=C(c3cccs3)N(CC(=O)O)C(=O)C2=C1c1cccs1
InChIInChI=1S/C18H12N2O6S2/c21-11(22)7-19-15(9-3-1-5-27-9)13-14(18(19)26)16(10-4-2-6-28-10)20(17(13)25)8-12(23)24/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKeyVYLBKHOGZHUYAG-UHFFFAOYSA-N
XLogP1.79
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid
CID 132509555
2,5-bis(hex-5-ynyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 171616574
2,5-bis(2-methylbutyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 139245574
2-(2-oxo-4-thiophen-2-yl-1,3-thiazol-3-yl)acetic acid
CID 16768259
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
CID 160767384
2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene
CID 66993541
2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid
CID 175150985
methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
CID 102496358

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 132564005) is 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid is O=C(O)CN1C(=O)C2=C(c3cccs3)N(CC(=O)O)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is VYLBKHOGZHUYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6S2/c21-11(22)7-19-15(9-3-1-5-27-9)13-14(18(19)26)16(10-4-2-6-28-10)20(17(13)25)8-12(23)24/h1-6H,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 416.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 132564005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).