(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C19H12BrClN2O2S2 — CID 2403822

IUPAC(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrClN2O2S2/c1-10(16(24)11-6-8-12(20)9-7-11)26-19-23-22-18(25-19)17-15(21)13-4-2-3-5-14(13)27-17/h2-10H,1H3/t10-/m0/s1
InChIKeyFQTGTVXIKDBWDR-JTQLQIEISA-N
MW479.81 g/mol
LogP6.73
Rot. Bonds5

About (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 2403822) has the molecular formula C19H12BrClN2O2S2 and a molecular weight of 479.81 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID2403822
Molecular FormulaC19H12BrClN2O2S2
Molecular Weight479.81 g/mol
Exact Mass477.92
IUPAC Name(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrClN2O2S2/c1-10(16(24)11-6-8-12(20)9-7-11)26-19-23-22-18(25-19)17-15(21)13-4-2-3-5-14(13)27-17/h2-10H,1H3/t10-/m0/s1
InChIKeyFQTGTVXIKDBWDR-JTQLQIEISA-N
XLogP6.73
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7875883
(2S)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 40789838
S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 56969764
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 4825081
N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3295555
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16541813
N-(4-acetamidophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4591756

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 2403822) is (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is FQTGTVXIKDBWDR-JTQLQIEISA-N. The full InChI is InChI=1S/C19H12BrClN2O2S2/c1-10(16(24)11-6-8-12(20)9-7-11)26-19-23-22-18(25-19)17-15(21)13-4-2-3-5-14(13)27-17/h2-10H,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 479.81 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2403822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).