(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

C11H12N2O4S — CID 99977452

IUPAC(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O
InChIInChI=1S/C11H12N2O4S/c14-10-4-2-1-3-8(10)13-9-6-18(16,17)5-7(9)12-11(13)15/h1-4,7,9,14H,5-6H2,(H,12,15)/t7-,9+/m0/s1
InChIKeyNUVUTJQEYSAZIO-IONNQARKSA-N
MW268.29 g/mol
LogP0.09
Rot. Bonds1

About (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one

(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (PubChem CID 99977452) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
PubChem CID99977452
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O
InChIInChI=1S/C11H12N2O4S/c14-10-4-2-1-3-8(10)13-9-6-18(16,17)5-7(9)12-11(13)15/h1-4,7,9,14H,5-6H2,(H,12,15)/t7-,9+/m0/s1
InChIKeyNUVUTJQEYSAZIO-IONNQARKSA-N
XLogP0.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566774
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918
3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566812
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022702
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827976
(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 94517743
(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913858
(3aS,6aS)-2,5,5-trioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carbaldehyde
CID 99977629
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
(3aR,6aR)-1-(4-fluorophenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223307

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one (CID 99977452) is (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1O.
What is the InChIKey of (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
The InChIKey is NUVUTJQEYSAZIO-IONNQARKSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-10-4-2-1-3-8(10)13-9-6-18(16,17)5-7(9)12-11(13)15/h1-4,7,9,14H,5-6H2,(H,12,15)/t7-,9+/m0/s1.
What are the key properties of (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one?
(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one has a molecular weight of 268.29 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 99977452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).