methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate

C15H18N2O5S — CID 46497382

IUPACmethyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCOC(=O)CCCCc1scc2c1n(C(C)=O)c(=O)n2C(C)=O
InChIInChI=1S/C15H18N2O5S/c1-9(18)16-11-8-23-12(6-4-5-7-13(20)22-3)14(11)17(10(2)19)15(16)21/h8H,4-7H2,1-3H3
InChIKeyNJIAGJAQLXDFKE-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.07
Rot. Bonds5

About methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate

methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 46497382) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID46497382
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Namemethyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCOC(=O)CCCCc1scc2c1n(C(C)=O)c(=O)n2C(C)=O
InChIInChI=1S/C15H18N2O5S/c1-9(18)16-11-8-23-12(6-4-5-7-13(20)22-3)14(11)17(10(2)19)15(16)21/h8H,4-7H2,1-3H3
InChIKeyNJIAGJAQLXDFKE-UHFFFAOYSA-N
XLogP2.07
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate (CID 46497382) is methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate is COC(=O)CCCCc1scc2c1n(C(C)=O)c(=O)n2C(C)=O.
What is the InChIKey of methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is NJIAGJAQLXDFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-9(18)16-11-8-23-12(6-4-5-7-13(20)22-3)14(11)17(10(2)19)15(16)21/h8H,4-7H2,1-3H3.
What are the key properties of methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate?
methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 338.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 46497382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).