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

C11H14N2O3S — CID 5202229

IUPACmethyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCOC(=O)CCCCc1scc2[nH]c(=O)[nH]c12
InChIInChI=1S/C11H14N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyYISDUGVWGWVLRC-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.80
Rot. Bonds5

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

methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 5202229) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID5202229
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCOC(=O)CCCCc1scc2[nH]c(=O)[nH]c12
InChIInChI=1S/C11H14N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyYISDUGVWGWVLRC-UHFFFAOYSA-N
XLogP1.80
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(5-oxo-6,7,8,9-tetrahydro-4H-thieno[3,2-b]azocin-3-yl)carbamate
CID 323637
5-(2-Oxo-2,3-dihydro-1h-thieno[3,4-d]imidazol-4-yl)pentanoic acid
CID 12468847
2-(4-Carboxybutyl)-3-ethoxycarbonylamino-4-methoxycarbonylaminothiophene
CID 54569537
Methyl 5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoate
CID 46497382
Dimethyl 4-(5-ethoxy-5-oxopentyl)-2-oxothieno[3,4-d]imidazole-1,3-dicarboxylate
CID 13590261
Ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 21286944
5-(1,3-Diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
CID 22755924
5-[3-Amino-4-(methoxycarbonylamino)thiophen-2-yl]pentanoic acid
CID 53658323
Methyl 5-[3-(ethoxycarbonylamino)-4-(methoxycarbonylamino)thiophen-2-yl]pentanoate
CID 54233049
Acetyl acetate;5-(1,3-diacetyl-2-oxothieno[3,4-d]imidazol-4-yl)pentanoic acid
CID 88810530
(2,5-Dioxocycloheptyl) 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 143182928
N-iodo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 163449157

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 5202229) is methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate is COC(=O)CCCCc1scc2[nH]c(=O)[nH]c12.
What is the InChIKey of methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is YISDUGVWGWVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h6H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 254.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 5202229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).