4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C17H22N2O2S2 — CID 58572222

IUPAC4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCCC1SCC2NC(=O)NC21)Cc1ccc(S)cc1
InChIInChI=1S/C17H22N2O2S2/c20-12(9-11-5-7-13(22)8-6-11)3-1-2-4-15-16-14(10-23-15)18-17(21)19-16/h5-8,14-16,22H,1-4,9-10H2,(H2,18,19,21)
InChIKeySICHRIUQJINVMZ-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.81
Rot. Bonds7

About 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 58572222) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID58572222
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCCC1SCC2NC(=O)NC21)Cc1ccc(S)cc1
InChIInChI=1S/C17H22N2O2S2/c20-12(9-11-5-7-13(22)8-6-11)3-1-2-4-15-16-14(10-23-15)18-17(21)19-16/h5-8,14-16,22H,1-4,9-10H2,(H2,18,19,21)
InChIKeySICHRIUQJINVMZ-UHFFFAOYSA-N
XLogP2.81
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 20848890
(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 58572222) is 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C(CCCCC1SCC2NC(=O)NC21)Cc1ccc(S)cc1.
What is the InChIKey of 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is SICHRIUQJINVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c20-12(9-11-5-7-13(22)8-6-11)3-1-2-4-15-16-14(10-23-15)18-17(21)19-16/h5-8,14-16,22H,1-4,9-10H2,(H2,18,19,21).
What are the key properties of 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 350.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 58572222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).