(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone

C16H16BrNOS2 — CID 99884159

IUPAC(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C16H16BrNOS2/c17-13-10-15(21-11-13)16(19)18-7-6-14(20-9-8-18)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2/t14-/m1/s1
InChIKeyFIIWRZTXAVOLAU-CQSZACIVSA-N
MW382.35 g/mol
LogP4.83
Rot. Bonds2

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

(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99884159) has the molecular formula C16H16BrNOS2 and a molecular weight of 382.35 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID99884159
Molecular FormulaC16H16BrNOS2
Molecular Weight382.35 g/mol
Exact Mass380.99
IUPAC Name(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(Br)cs1)N1CCS[C@@H](c2ccccc2)CC1
InChIInChI=1S/C16H16BrNOS2/c17-13-10-15(21-11-13)16(19)18-7-6-14(20-9-8-18)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2/t14-/m1/s1
InChIKeyFIIWRZTXAVOLAU-CQSZACIVSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121163479
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884152
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
CID 90629483
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
1-[1-(4-bromothiophene-2-carbonyl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 91819499
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
azepan-1-yl-(4-bromothiophen-2-yl)methanone
CID 2225278
1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 73169009

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 99884159) is (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone is O=C(c1cc(Br)cs1)N1CCS[C@@H](c2ccccc2)CC1.
What is the InChIKey of (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is FIIWRZTXAVOLAU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16BrNOS2/c17-13-10-15(21-11-13)16(19)18-7-6-14(20-9-8-18)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2/t14-/m1/s1.
What are the key properties of (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 382.35 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99884159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).