methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate

C14H20N4O4S2 — CID 102379266

IUPACmethyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1C(=S)N(C)[C@]2(C)N(C)C(=S)N(C(C)=O)[C@]12C
InChIInChI=1S/C14H20N4O4S2/c1-8(19)17-11(23)15(4)13(2)14(17,3)18(12(24)16(13)5)9(20)7-10(21)22-6/h7H2,1-6H3/t13-,14+/m0/s1
InChIKeyPSUVSGSFJBHTOG-UONOGXRCSA-N
MW372.47 g/mol
LogP0.12
Rot. Bonds2

About methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate

methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate (PubChem CID 102379266) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate
PubChem CID102379266
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Namemethyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1C(=S)N(C)[C@]2(C)N(C)C(=S)N(C(C)=O)[C@]12C
InChIInChI=1S/C14H20N4O4S2/c1-8(19)17-11(23)15(4)13(2)14(17,3)18(12(24)16(13)5)9(20)7-10(21)22-6/h7H2,1-6H3/t13-,14+/m0/s1
InChIKeyPSUVSGSFJBHTOG-UONOGXRCSA-N
XLogP0.12
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate (CID 102379266) is methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate is COC(=O)CC(=O)N1C(=S)N(C)[C@]2(C)N(C)C(=S)N(C(C)=O)[C@]12C.
What is the InChIKey of methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate?
The InChIKey is PSUVSGSFJBHTOG-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-8(19)17-11(23)15(4)13(2)14(17,3)18(12(24)16(13)5)9(20)7-10(21)22-6/h7H2,1-6H3/t13-,14+/m0/s1.
What are the key properties of methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate?
methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate has a molecular weight of 372.47 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,6aS)-3-acetyl-1,3a,6,6a-tetramethyl-2,5-bis(sulfanylidene)imidazo[4,5-d]imidazol-4-yl]-3-oxopropanoate is sourced from PubChem (CID 102379266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).