(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone

C16H16BrNO4S — CID 129357238

IUPAC(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C16H16BrNO4S/c17-15-7-6-13(22-15)16(19)18-9-8-14(23(20,21)11-10-18)12-4-2-1-3-5-12/h1-7,14H,8-11H2/t14-/m1/s1
InChIKeyOBLWWPGXRQOJNA-CQSZACIVSA-N
MW398.28 g/mol
LogP3.04
Rot. Bonds2

About (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone

(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 129357238) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID129357238
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C16H16BrNO4S/c17-15-7-6-13(22-15)16(19)18-9-8-14(23(20,21)11-10-18)12-4-2-1-3-5-12/h1-7,14H,8-11H2/t14-/m1/s1
InChIKeyOBLWWPGXRQOJNA-CQSZACIVSA-N
XLogP3.04
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357123
2-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)chromen-4-one
CID 121191939
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
1-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]ethanone
CID 84581067
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 121191780
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 129357238) is (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Br)o1)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is OBLWWPGXRQOJNA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c17-15-7-6-13(22-15)16(19)18-9-8-14(23(20,21)11-10-18)12-4-2-1-3-5-12/h1-7,14H,8-11H2/t14-/m1/s1.
What are the key properties of (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone?
(5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 398.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 129357238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).