(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone

C14H15BrN2O2S — CID 114896588

IUPAC(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESNc1c(C(=O)N2CCCOCC2)sc2ccc(Br)cc12
InChIInChI=1S/C14H15BrN2O2S/c15-9-2-3-11-10(8-9)12(16)13(20-11)14(18)17-4-1-6-19-7-5-17/h2-3,8H,1,4-7,16H2
InChIKeyCPYZWFIDHLCXSE-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.11
Rot. Bonds1

About (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone

(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 114896588) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
PubChem CID114896588
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
SMILESNc1c(C(=O)N2CCCOCC2)sc2ccc(Br)cc12
InChIInChI=1S/C14H15BrN2O2S/c15-9-2-3-11-10(8-9)12(16)13(20-11)14(18)17-4-1-6-19-7-5-17/h2-3,8H,1,4-7,16H2
InChIKeyCPYZWFIDHLCXSE-UHFFFAOYSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 81301846
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 114896329
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 114896382
[5-bromo-3-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 19002375
(3-hydroxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 94036706
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 114896664

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone (CID 114896588) is (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone is Nc1c(C(=O)N2CCCOCC2)sc2ccc(Br)cc12.
What is the InChIKey of (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is CPYZWFIDHLCXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-9-2-3-11-10(8-9)12(16)13(20-11)14(18)17-4-1-6-19-7-5-17/h2-3,8H,1,4-7,16H2.
What are the key properties of (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone?
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 355.26 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 114896588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).