7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one

C11H13N3OS — CID 88522570

IUPAC7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCC1C(=O)Nc2cc3c(cc21)NC(S)N3
InChIInChI=1S/C11H13N3OS/c1-2-5-6-3-8-9(14-11(16)13-8)4-7(6)12-10(5)15/h3-5,11,13-14,16H,2H2,1H3,(H,12,15)
InChIKeyBKFANIQMGTZUQN-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.18
Rot. Bonds1

About 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one

7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 88522570) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID88522570
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCC1C(=O)Nc2cc3c(cc21)NC(S)N3
InChIInChI=1S/C11H13N3OS/c1-2-5-6-3-8-9(14-11(16)13-8)4-7(6)12-10(5)15/h3-5,11,13-14,16H,2H2,1H3,(H,12,15)
InChIKeyBKFANIQMGTZUQN-UHFFFAOYSA-N
XLogP2.18
TPSA53.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 88522570) is 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one is CCC1C(=O)Nc2cc3c(cc21)NC(S)N3.
What is the InChIKey of 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is BKFANIQMGTZUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-5-6-3-8-9(14-11(16)13-8)4-7(6)12-10(5)15/h3-5,11,13-14,16H,2H2,1H3,(H,12,15).
What are the key properties of 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 235.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-sulfanyl-2,3,5,7-tetrahydro-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 88522570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).