5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide

C13H13BrN4O2S — CID 25160367

IUPAC5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide
SMILESCn1c(Sc2cc3c(cc2Br)OCC3)nc(C(N)=O)c1N
InChIInChI=1S/C13H13BrN4O2S/c1-18-11(15)10(12(16)19)17-13(18)21-9-4-6-2-3-20-8(6)5-7(9)14/h4-5H,2-3,15H2,1H3,(H2,16,19)
InChIKeyGVDNQDQOPJRPDR-UHFFFAOYSA-N
MW369.24 g/mol
LogP1.95
Rot. Bonds3

About 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide

5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide (PubChem CID 25160367) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide
PubChem CID25160367
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC Name5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide
SMILESCn1c(Sc2cc3c(cc2Br)OCC3)nc(C(N)=O)c1N
InChIInChI=1S/C13H13BrN4O2S/c1-18-11(15)10(12(16)19)17-13(18)21-9-4-6-2-3-20-8(6)5-7(9)14/h4-5H,2-3,15H2,1H3,(H2,16,19)
InChIKeyGVDNQDQOPJRPDR-UHFFFAOYSA-N
XLogP1.95
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-1-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]imidazole-4-carboxamide
CID 25160366

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide (CID 25160367) is 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide is Cn1c(Sc2cc3c(cc2Br)OCC3)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
The InChIKey is GVDNQDQOPJRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S/c1-18-11(15)10(12(16)19)17-13(18)21-9-4-6-2-3-20-8(6)5-7(9)14/h4-5H,2-3,15H2,1H3,(H2,16,19).
What are the key properties of 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide has a molecular weight of 369.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(6-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 25160367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).