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

C14H16N4O2S2 — CID 68653155

IUPAC4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide
SMILESCSc1cc2c(cc1SCc1nc(N)c(C(N)=O)[nH]1)CCO2
InChIInChI=1S/C14H16N4O2S2/c1-21-9-5-8-7(2-3-20-8)4-10(9)22-6-11-17-12(14(16)19)13(15)18-11/h4-5H,2-3,6,15H2,1H3,(H2,16,19)(H,17,18)
InChIKeyJQCYPVHDLYTGDT-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.04
Rot. Bonds5

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

4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide (PubChem CID 68653155) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide
PubChem CID68653155
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide
SMILESCSc1cc2c(cc1SCc1nc(N)c(C(N)=O)[nH]1)CCO2
InChIInChI=1S/C14H16N4O2S2/c1-21-9-5-8-7(2-3-20-8)4-10(9)22-6-11-17-12(14(16)19)13(15)18-11/h4-5H,2-3,6,15H2,1H3,(H2,16,19)(H,17,18)
InChIKeyJQCYPVHDLYTGDT-UHFFFAOYSA-N
XLogP2.04
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide (CID 68653155) is 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide is CSc1cc2c(cc1SCc1nc(N)c(C(N)=O)[nH]1)CCO2.
What is the InChIKey of 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide?
The InChIKey is JQCYPVHDLYTGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-21-9-5-8-7(2-3-20-8)4-10(9)22-6-11-17-12(14(16)19)13(15)18-11/h4-5H,2-3,6,15H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide?
4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanylmethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 68653155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).