methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C12H20N2O4S — CID 126576514

IUPACmethyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESC=C1N[C@H]2[C@H](CS(=O)(=O)[C@H]2CCCCC(=O)OC)N1
InChIInChI=1S/C12H20N2O4S/c1-8-13-9-7-19(16,17)10(12(9)14-8)5-3-4-6-11(15)18-2/h9-10,12-14H,1,3-7H2,2H3/t9-,10-,12-/m0/s1
InChIKeyGOWNCAYYHGBSJU-NHCYSSNCSA-N
MW288.37 g/mol
LogP-0.08
Rot. Bonds5

About methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 126576514) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID126576514
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Namemethyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESC=C1N[C@H]2[C@H](CS(=O)(=O)[C@H]2CCCCC(=O)OC)N1
InChIInChI=1S/C12H20N2O4S/c1-8-13-9-7-19(16,17)10(12(9)14-8)5-3-4-6-11(15)18-2/h9-10,12-14H,1,3-7H2,2H3/t9-,10-,12-/m0/s1
InChIKeyGOWNCAYYHGBSJU-NHCYSSNCSA-N
XLogP-0.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 126576514) is methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is C=C1N[C@H]2[C@H](CS(=O)(=O)[C@H]2CCCCC(=O)OC)N1.
What is the InChIKey of methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is GOWNCAYYHGBSJU-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-8-13-9-7-19(16,17)10(12(9)14-8)5-3-4-6-11(15)18-2/h9-10,12-14H,1,3-7H2,2H3/t9-,10-,12-/m0/s1.
What are the key properties of methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 288.37 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 126576514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).