(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

C15H17BrN2O2S — CID 114888993

IUPAC(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1c(C(=O)N2CCCC(CO)C2)sc2cccc(Br)c12
InChIInChI=1S/C15H17BrN2O2S/c16-10-4-1-5-11-12(10)13(17)14(21-11)15(20)18-6-2-3-9(7-18)8-19/h1,4-5,9,19H,2-3,6-8,17H2
InChIKeyQEQKWMSFNXOAIR-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.09
Rot. Bonds2

About (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 114888993) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID114888993
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1c(C(=O)N2CCCC(CO)C2)sc2cccc(Br)c12
InChIInChI=1S/C15H17BrN2O2S/c16-10-4-1-5-11-12(10)13(17)14(21-11)15(20)18-6-2-3-9(7-18)8-19/h1,4-5,9,19H,2-3,6-8,17H2
InChIKeyQEQKWMSFNXOAIR-UHFFFAOYSA-N
XLogP3.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone
CID 114889019
(3-amino-4-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888933
(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114889371
(3-amino-5-methyl-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 107932212
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 79515305
(3-chloro-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403203
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114889369
(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114889372
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
(3-aminothieno[3,2-b]pyridin-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112629406
(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 146464564
(5-amino-1,3,4-thiadiazol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80618421

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 114888993) is (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is Nc1c(C(=O)N2CCCC(CO)C2)sc2cccc(Br)c12.
What is the InChIKey of (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is QEQKWMSFNXOAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-10-4-1-5-11-12(10)13(17)14(21-11)15(20)18-6-2-3-9(7-18)8-19/h1,4-5,9,19H,2-3,6-8,17H2.
What are the key properties of (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 369.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 114888993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).