(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid

C30H67N3O5S — CID 158285735

IUPAC(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid
SMILESC.C.CCC.CCC(=O)O.CCC(C)=O.CCC(C)=O.CCC1CC1.CCC1SC[C@@H]2NC(=O)N[C@H]12.CCN
InChIInChI=1S/C7H12N2OS.C5H10.2C4H8O.C3H6O2.C3H8.C2H7N.2CH4/c1-2-5-6-4(3-11-5)8-7(10)9-6;1-2-5-3-4-5;2*1-3-4(2)5;1-2-3(4)5;1-3-2;1-2-3;;/h4-6H,2-3H2,1H3,(H2,8,9,10);5H,2-4H2,1H3;2*3H2,1-2H3;2H2,1H3,(H,4,5);3H2,1-2H3;2-3H2,1H3;2*1H4/t4-,5?,6-;;;;;;;;/m0......../s1
InChIKeyGKTIUYJCVIBYPL-GOLYMJQYSA-N
MW581.95 g/mol
LogP7.47
Rot. Bonds5

About (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid

(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid (PubChem CID 158285735) has the molecular formula C30H67N3O5S and a molecular weight of 581.95 g/mol. Its IUPAC name is (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid
PubChem CID158285735
Molecular FormulaC30H67N3O5S
Molecular Weight581.95 g/mol
Exact Mass581.48
IUPAC Name(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid
SMILESC.C.CCC.CCC(=O)O.CCC(C)=O.CCC(C)=O.CCC1CC1.CCC1SC[C@@H]2NC(=O)N[C@H]12.CCN
InChIInChI=1S/C7H12N2OS.C5H10.2C4H8O.C3H6O2.C3H8.C2H7N.2CH4/c1-2-5-6-4(3-11-5)8-7(10)9-6;1-2-5-3-4-5;2*1-3-4(2)5;1-2-3(4)5;1-3-2;1-2-3;;/h4-6H,2-3H2,1H3,(H2,8,9,10);5H,2-4H2,1H3;2*3H2,1-2H3;2H2,1H3,(H,4,5);3H2,1-2H3;2-3H2,1H3;2*1H4/t4-,5?,6-;;;;;;;;/m0......../s1
InChIKeyGKTIUYJCVIBYPL-GOLYMJQYSA-N
XLogP7.47
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.95
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid with MolForge

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Related Compounds

(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-methylprop-2-enamide
CID 87539040
(3aS,4S,6aR)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;methane
CID 157349030
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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
CID 87338970
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid?
The IUPAC name of (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid (CID 158285735) is (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid.
What is the SMILES notation for (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid?
The canonical SMILES for (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid is C.C.CCC.CCC(=O)O.CCC(C)=O.CCC(C)=O.CCC1CC1.CCC1SC[C@@H]2NC(=O)N[C@H]12.CCN.
What is the InChIKey of (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid?
The InChIKey is GKTIUYJCVIBYPL-GOLYMJQYSA-N. The full InChI is InChI=1S/C7H12N2OS.C5H10.2C4H8O.C3H6O2.C3H8.C2H7N.2CH4/c1-2-5-6-4(3-11-5)8-7(10)9-6;1-2-5-3-4-5;2*1-3-4(2)5;1-2-3(4)5;1-3-2;1-2-3;;/h4-6H,2-3H2,1H3,(H2,8,9,10);5H,2-4H2,1H3;2*3H2,1-2H3;2H2,1H3,(H,4,5);3H2,1-2H3;2-3H2,1H3;2*1H4/t4-,5?,6-;;;;;;;;/m0......../s1.
What are the key properties of (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid?
(3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid has a molecular weight of 581.95 g/mol, XLogP of 7.47, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-ethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;bis(butan-2-one);ethanamine;ethylcyclopropane;methane;propane;propanoic acid is sourced from PubChem (CID 158285735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).