2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione

C14H8N2O2S — CID 174770480

IUPAC2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
SMILESO=C1Nc2cc(-c3cc4ccccc4s3)[nH]c2C1=O
InChIInChI=1S/C14H8N2O2S/c17-13-12-9(16-14(13)18)6-8(15-12)11-5-7-3-1-2-4-10(7)19-11/h1-6,15H,(H,16,17,18)
InChIKeyPZOJWMFCLIPEKM-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.03
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione

2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione (PubChem CID 174770480) has the molecular formula C14H8N2O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
PubChem CID174770480
Molecular FormulaC14H8N2O2S
Molecular Weight268.30 g/mol
Exact Mass268.03
IUPAC Name2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
SMILESO=C1Nc2cc(-c3cc4ccccc4s3)[nH]c2C1=O
InChIInChI=1S/C14H8N2O2S/c17-13-12-9(16-14(13)18)6-8(15-12)11-5-7-3-1-2-4-10(7)19-11/h1-6,15H,(H,16,17,18)
InChIKeyPZOJWMFCLIPEKM-UHFFFAOYSA-N
XLogP3.03
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The IUPAC name of 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione (CID 174770480) is 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione is O=C1Nc2cc(-c3cc4ccccc4s3)[nH]c2C1=O.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The InChIKey is PZOJWMFCLIPEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2S/c17-13-12-9(16-14(13)18)6-8(15-12)11-5-7-3-1-2-4-10(7)19-11/h1-6,15H,(H,16,17,18).
What are the key properties of 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione has a molecular weight of 268.30 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione is sourced from PubChem (CID 174770480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).