(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone

C16H15BrClNO3S2 — CID 129357064

IUPAC(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C16H15BrClNO3S2/c17-11-3-4-13(18)12(10-11)16(20)19-6-5-15(14-2-1-8-23-14)24(21,22)9-7-19/h1-4,8,10,15H,5-7,9H2/t15-/m1/s1
InChIKeyLRZOTALKEFRMLB-OAHLLOKOSA-N
MW448.79 g/mol
LogP4.17
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone

(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone (PubChem CID 129357064) has the molecular formula C16H15BrClNO3S2 and a molecular weight of 448.79 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
PubChem CID129357064
Molecular FormulaC16H15BrClNO3S2
Molecular Weight448.79 g/mol
Exact Mass446.94
IUPAC Name(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CC[C@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C16H15BrClNO3S2/c17-11-3-4-13(18)12(10-11)16(20)19-6-5-15(14-2-1-8-23-14)24(21,22)9-7-19/h1-4,8,10,15H,5-7,9H2/t15-/m1/s1
InChIKeyLRZOTALKEFRMLB-OAHLLOKOSA-N
XLogP4.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

(5-bromo-2-chlorophenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 90522164
[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357123
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
CID 121191418
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(2,4-dichlorophenyl)-[(2R)-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinan-4-yl]methanone
CID 155421620
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121021492
(5-bromo-2-chlorophenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662663
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone (CID 129357064) is (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone is O=C(c1cc(Br)ccc1Cl)N1CC[C@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
The InChIKey is LRZOTALKEFRMLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15BrClNO3S2/c17-11-3-4-13(18)12(10-11)16(20)19-6-5-15(14-2-1-8-23-14)24(21,22)9-7-19/h1-4,8,10,15H,5-7,9H2/t15-/m1/s1.
What are the key properties of (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone?
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone has a molecular weight of 448.79 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 129357064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).