3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine

C8H7N5O2S2 — CID 135451573

IUPAC3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine
SMILES[H]/N=C1\N=S(=O)(O)Nc2nc(-c3cccs3)[nH]c21
InChIInChI=1S/C8H7N5O2S2/c9-6-5-8(13-17(14,15)12-6)11-7(10-5)4-2-1-3-16-4/h1-3H,(H4,9,10,11,12,13,14,15)
InChIKeyPAYDAUZKRASFSM-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.75
Rot. Bonds1

About 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine

3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine (PubChem CID 135451573) has the molecular formula C8H7N5O2S2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine.

Molecular Properties

Compound Name3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine
PubChem CID135451573
Molecular FormulaC8H7N5O2S2
Molecular Weight269.31 g/mol
Exact Mass269.00
IUPAC Name3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine
SMILES[H]/N=C1\N=S(=O)(O)Nc2nc(-c3cccs3)[nH]c21
InChIInChI=1S/C8H7N5O2S2/c9-6-5-8(13-17(14,15)12-6)11-7(10-5)4-2-1-3-16-4/h1-3H,(H4,9,10,11,12,13,14,15)
InChIKeyPAYDAUZKRASFSM-UHFFFAOYSA-N
XLogP1.75
TPSA114.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine with MolForge

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Related Compounds

2,2-dioxo-6-thiophen-2-yl-1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4-amine
CID 135408996
4,6-dithiophen-2-yl-1H-1,3,5-triazin-2-one
CID 137099069
1-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)ethanone
CID 143935646
6-fluoro-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 82337330
7-methoxy-2-thiophen-2-yl-3H-benzimidazole-5-carboxylic acid
CID 58381346
4-fluoro-2-thiophen-2-yl-1H-benzimidazole
CID 60978499
7-methoxy-2-thiophen-2-yl-3H-benzimidazole-5-carboxamide
CID 58381427
2-thiophen-2-yl-6-[(2-thiophen-2-yl-3H-benzimidazol-5-yl)methyl]-1H-benzimidazole
CID 4138578
2-thiophen-2-yl-1H-imidazole-5-carboxylic acid
CID 62252826
2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 68935802
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477146

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine?
The IUPAC name of 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine (CID 135451573) is 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine.
What is the SMILES notation for 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine?
The canonical SMILES for 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine is [H]/N=C1\N=S(=O)(O)Nc2nc(-c3cccs3)[nH]c21.
What is the InChIKey of 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine?
The InChIKey is PAYDAUZKRASFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S2/c9-6-5-8(13-17(14,15)12-6)11-7(10-5)4-2-1-3-16-4/h1-3H,(H4,9,10,11,12,13,14,15).
What are the key properties of 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine?
3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine has a molecular weight of 269.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-oxo-8-thiophen-2-yl-3λ6-thia-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-5-imine is sourced from PubChem (CID 135451573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).