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

C20H34N2O3S — CID 159449565

IUPAC13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
SMILESCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)CCCCCCC(C)=O)[C@H]21
InChIInChI=1S/C20H34N2O3S/c1-3-22-19-17(21-20(22)25)14-26-18(19)13-9-8-12-16(24)11-7-5-4-6-10-15(2)23/h17-19H,3-14H2,1-2H3,(H,21,25)/t17-,18-,19-/m0/s1
InChIKeyCBQQIISDRZCYBR-FHWLQOOXSA-N
MW382.57 g/mol
LogP3.94
Rot. Bonds13

About 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

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 (PubChem CID 159449565) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
PubChem CID159449565
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC Name13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
SMILESCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)CCCCCCC(C)=O)[C@H]21
InChIInChI=1S/C20H34N2O3S/c1-3-22-19-17(21-20(22)25)14-26-18(19)13-9-8-12-16(24)11-7-5-4-6-10-15(2)23/h17-19H,3-14H2,1-2H3,(H,21,25)/t17-,18-,19-/m0/s1
InChIKeyCBQQIISDRZCYBR-FHWLQOOXSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
CID 88567841
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
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
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
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
(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
6-(2-methyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)hexan-2-one
CID 123811957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)CCCCCCC(C)=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is CBQQIISDRZCYBR-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-3-22-19-17(21-20(22)25)14-26-18(19)13-9-8-12-16(24)11-7-5-4-6-10-15(2)23/h17-19H,3-14H2,1-2H3,(H,21,25)/t17-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 382.57 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159449565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).