(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H15BrN2O2S — CID 114896482

IUPAC(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(C(=O)N2CCCC2CO)sc2ccc(Br)cc12
InChIInChI=1S/C14H15BrN2O2S/c15-8-3-4-11-10(6-8)12(16)13(20-11)14(19)17-5-1-2-9(17)7-18/h3-4,6,9,18H,1-2,5,7,16H2
InChIKeyLOSZXNKFLAFSLI-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.84
Rot. Bonds2

About (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 114896482) 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)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID114896482
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(C(=O)N2CCCC2CO)sc2ccc(Br)cc12
InChIInChI=1S/C14H15BrN2O2S/c15-8-3-4-11-10(6-8)12(16)13(20-11)14(19)17-5-1-2-9(17)7-18/h3-4,6,9,18H,1-2,5,7,16H2
InChIKeyLOSZXNKFLAFSLI-UHFFFAOYSA-N
XLogP2.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 114896382
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 114896664
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79512170
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
3-amino-2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-phenylthieno[2,3-b]pyridin-6-one
CID 68808267
(3-bromothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261291
3-amino-5-bromo-N-cyclopentyl-1-benzothiophene-2-carboxamide
CID 114896323

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 114896482) is (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1c(C(=O)N2CCCC2CO)sc2ccc(Br)cc12.
What is the InChIKey of (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LOSZXNKFLAFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-8-3-4-11-10(6-8)12(16)13(20-11)14(19)17-5-1-2-9(17)7-18/h3-4,6,9,18H,1-2,5,7,16H2.
What are the key properties of (3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 355.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 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)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114896482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).