6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one

C12H20N2OS — CID 123811957

IUPAC6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
SMILESCC(=O)CCCCC1SCC2NC(C)=NC21
InChIInChI=1S/C12H20N2OS/c1-8(15)5-3-4-6-11-12-10(7-16-11)13-9(2)14-12/h10-12H,3-7H2,1-2H3,(H,13,14)
InChIKeyRPPNOKJEFSPBFV-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.01
Rot. Bonds5

About 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one

6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one (PubChem CID 123811957) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one.

Molecular Properties

Compound Name6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
PubChem CID123811957
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
SMILESCC(=O)CCCCC1SCC2NC(C)=NC21
InChIInChI=1S/C12H20N2OS/c1-8(15)5-3-4-6-11-12-10(7-16-11)13-9(2)14-12/h10-12H,3-7H2,1-2H3,(H,13,14)
InChIKeyRPPNOKJEFSPBFV-UHFFFAOYSA-N
XLogP2.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
CID 175095812
13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
CID 159449565
6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
CID 137203546
6-spiro[1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2,1'-cyclopropane]-4-ylhexan-2-one
CID 163931938
trimethylsilyl 4-[(3aS,4S,6aR)-2-trimethylsilyloxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoate
CID 91749598
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 98545037
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 158553293
5-[(3aS,4S,6aR)-2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 171379446
5-[(3aS,4S,6aR)-2-(2-aminoethoxyamino)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 170901953
6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
CID 129149543

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one?
The IUPAC name of 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one (CID 123811957) is 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one.
What is the SMILES notation for 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one?
The canonical SMILES for 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one is CC(=O)CCCCC1SCC2NC(C)=NC21.
What is the InChIKey of 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one?
The InChIKey is RPPNOKJEFSPBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(15)5-3-4-6-11-12-10(7-16-11)13-9(2)14-12/h10-12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one?
6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one has a molecular weight of 240.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one is sourced from PubChem (CID 123811957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).