3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one

C17H20BrN3OS — CID 42932169

IUPAC3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
SMILESCCn1c(-c2ccc(Br)cc2)cnc1SC1CCCCNC1=O
InChIInChI=1S/C17H20BrN3OS/c1-2-21-14(12-6-8-13(18)9-7-12)11-20-17(21)23-15-5-3-4-10-19-16(15)22/h6-9,11,15H,2-5,10H2,1H3,(H,19,22)
InChIKeyUZSCYDFALGJNIX-UHFFFAOYSA-N
MW394.34 g/mol
LogP4.09
Rot. Bonds4

About 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one

3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one (PubChem CID 42932169) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
PubChem CID42932169
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
SMILESCCn1c(-c2ccc(Br)cc2)cnc1SC1CCCCNC1=O
InChIInChI=1S/C17H20BrN3OS/c1-2-21-14(12-6-8-13(18)9-7-12)11-20-17(21)23-15-5-3-4-10-19-16(15)22/h6-9,11,15H,2-5,10H2,1H3,(H,19,22)
InChIKeyUZSCYDFALGJNIX-UHFFFAOYSA-N
XLogP4.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
The IUPAC name of 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one (CID 42932169) is 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one is CCn1c(-c2ccc(Br)cc2)cnc1SC1CCCCNC1=O.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
The InChIKey is UZSCYDFALGJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c1-2-21-14(12-6-8-13(18)9-7-12)11-20-17(21)23-15-5-3-4-10-19-16(15)22/h6-9,11,15H,2-5,10H2,1H3,(H,19,22).
What are the key properties of 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one has a molecular weight of 394.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one is sourced from PubChem (CID 42932169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).