5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide

C14H16N4O2S2 — CID 25160366

IUPAC5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESCSc1cc2c(cc1Sc1nc(C(N)=O)c(N)n1C)CCO2
InChIInChI=1S/C14H16N4O2S2/c1-18-12(15)11(13(16)19)17-14(18)22-10-5-7-3-4-20-8(7)6-9(10)21-2/h5-6H,3-4,15H2,1-2H3,(H2,16,19)
InChIKeyDJKWYFQKPDEOCG-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.91
Rot. Bonds4

About 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide

5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide (PubChem CID 25160366) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide
PubChem CID25160366
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESCSc1cc2c(cc1Sc1nc(C(N)=O)c(N)n1C)CCO2
InChIInChI=1S/C14H16N4O2S2/c1-18-12(15)11(13(16)19)17-14(18)22-10-5-7-3-4-20-8(7)6-9(10)21-2/h5-6H,3-4,15H2,1-2H3,(H2,16,19)
InChIKeyDJKWYFQKPDEOCG-UHFFFAOYSA-N
XLogP1.91
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)thio]-1-methyl-1H-imidazole-4-carboxamide
CID 25160367
4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide
CID 68653155

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide (CID 25160366) is 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide is CSc1cc2c(cc1Sc1nc(C(N)=O)c(N)n1C)CCO2.
What is the InChIKey of 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide?
The InChIKey is DJKWYFQKPDEOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-18-12(15)11(13(16)19)17-14(18)22-10-5-7-3-4-20-8(7)6-9(10)21-2/h5-6H,3-4,15H2,1-2H3,(H2,16,19).
What are the key properties of 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide?
5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide is sourced from PubChem (CID 25160366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).