5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

C12H21N3O2S — CID 88567841

IUPAC5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
SMILESCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(N)=O)[C@H]21
InChIInChI=1S/C12H21N3O2S/c1-2-15-11-8(14-12(15)17)7-18-9(11)5-3-4-6-10(13)16/h8-9,11H,2-7H2,1H3,(H2,13,16)(H,14,17)/t8-,9-,11-/m0/s1
InChIKeyXUBPBRKWKCVVTN-QXEWZRGKSA-N
MW271.39 g/mol
LogP0.93
Rot. Bonds6

About 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 88567841) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
PubChem CID88567841
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
SMILESCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(N)=O)[C@H]21
InChIInChI=1S/C12H21N3O2S/c1-2-15-11-8(14-12(15)17)7-18-9(11)5-3-4-6-10(13)16/h8-9,11H,2-7H2,1H3,(H2,13,16)(H,14,17)/t8-,9-,11-/m0/s1
InChIKeyXUBPBRKWKCVVTN-QXEWZRGKSA-N
XLogP0.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 87758275
3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 87756914
methyl 3-[2-[2-[2-[2-[5-(3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123708905
5-(3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 123701151
5-[(3aR,4R,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141398828
methyl 5-(2-oxo-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 146286850
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 123351480
5-[(3aR,4R,6aS)-3-octanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 142859195
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(3aS,4S,6aR)-3-ethyl-4-iodo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 87756713

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide (CID 88567841) is 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide is CCN1C(=O)N[C@H]2CS[C@@H](CCCCC(N)=O)[C@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide?
The InChIKey is XUBPBRKWKCVVTN-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-15-11-8(14-12(15)17)7-18-9(11)5-3-4-6-10(13)16/h8-9,11H,2-7H2,1H3,(H2,13,16)(H,14,17)/t8-,9-,11-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide?
5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 271.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 88567841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).