1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

C14H8N2O2S3 — CID 175241092

IUPAC1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESO=C1Nc2cc[nH]c2C1=O.c1cc2c(s1)sc1ccsc12
InChIInChI=1S/C8H4S3.C6H4N2O2/c1-3-10-8-5(1)7-6(11-8)2-4-9-7;9-5-4-3(1-2-7-4)8-6(5)10/h1-4H;1-2,7H,(H,8,9,10)
InChIKeySIVZGNBQTQAQBO-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.33
Rot. Bonds

About 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (PubChem CID 175241092) has the molecular formula C14H8N2O2S3 and a molecular weight of 332.43 g/mol. Its IUPAC name is 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.

Molecular Properties

Compound Name1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
PubChem CID175241092
Molecular FormulaC14H8N2O2S3
Molecular Weight332.43 g/mol
Exact Mass331.97
IUPAC Name1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESO=C1Nc2cc[nH]c2C1=O.c1cc2c(s1)sc1ccsc12
InChIInChI=1S/C8H4S3.C6H4N2O2/c1-3-10-8-5(1)7-6(11-8)2-4-9-7;9-5-4-3(1-2-7-4)8-6(5)10/h1-4H;1-2,7H,(H,8,9,10)
InChIKeySIVZGNBQTQAQBO-UHFFFAOYSA-N
XLogP4.33
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrobromide
CID 67340695
1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;thiophene;2-thiophen-2-ylthiophene
CID 175487267
4-tritio-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
CID 131860128
calcium;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;carbonate
CID 175535209
(2S)-2-amino-3-hydroxypropanoic acid;1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
CID 173032765
bis(1H-indole-2,3-dione);thieno[3,2-b]thiophene
CID 158279333
thieno[3,2-b]thiophene;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
CID 174225728
thieno[3,2-b][1]benzothiole
CID 605457
1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione
CID 146048162
6,7-dimethyl-5H-thieno[3,2-c]pyridin-4-one
CID 134859835
5-methylthieno[2,3-b]thiochromen-4-one
CID 142807871
2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)
CID 139204020

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The IUPAC name of 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (CID 175241092) is 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.
What is the SMILES notation for 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The canonical SMILES for 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is O=C1Nc2cc[nH]c2C1=O.c1cc2c(s1)sc1ccsc12.
What is the InChIKey of 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The InChIKey is SIVZGNBQTQAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4S3.C6H4N2O2/c1-3-10-8-5(1)7-6(11-8)2-4-9-7;9-5-4-3(1-2-7-4)8-6(5)10/h1-4H;1-2,7H,(H,8,9,10).
What are the key properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene has a molecular weight of 332.43 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione;3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is sourced from PubChem (CID 175241092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).