(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

C16H19BrN2OS — CID 114896664

IUPAC(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C16H19BrN2OS/c1-9(2)12-4-3-7-19(12)16(20)15-14(18)11-8-10(17)5-6-13(11)21-15/h5-6,8-9,12H,3-4,7,18H2,1-2H3
InChIKeyXNTKNDFZVXUMIE-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.51
Rot. Bonds2

About (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone

(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 114896664) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID114896664
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C16H19BrN2OS/c1-9(2)12-4-3-7-19(12)16(20)15-14(18)11-8-10(17)5-6-13(11)21-15/h5-6,8-9,12H,3-4,7,18H2,1-2H3
InChIKeyXNTKNDFZVXUMIE-UHFFFAOYSA-N
XLogP4.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 114896382
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(5-aminothieno[2,3-c]pyridazin-6-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 80519226
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
3-amino-5-bromo-N-cyclopentyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114896397
(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
3-amino-5-bromo-N-cyclopentyl-1-benzothiophene-2-carboxamide
CID 114896323
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
3-amino-5-bromo-N-cyclopropyl-N-propyl-1-benzothiophene-2-carboxamide
CID 114896400

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 114896664) is (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is XNTKNDFZVXUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-9(2)12-4-3-7-19(12)16(20)15-14(18)11-8-10(17)5-6-13(11)21-15/h5-6,8-9,12H,3-4,7,18H2,1-2H3.
What are the key properties of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone?
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 367.31 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 114896664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).