(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C15H17BrN2O2S — CID 114908045

IUPAC(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2sc3cc(Br)ccc3c2N)CC1
InChIInChI=1S/C15H17BrN2O2S/c1-15(20)4-6-18(7-5-15)14(19)13-12(17)10-3-2-9(16)8-11(10)21-13/h2-3,8,20H,4-7,17H2,1H3
InChIKeyKYOBWFQOJCMPQQ-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.23
Rot. Bonds1

About (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 114908045) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID114908045
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2sc3cc(Br)ccc3c2N)CC1
InChIInChI=1S/C15H17BrN2O2S/c1-15(20)4-6-18(7-5-15)14(19)13-12(17)10-3-2-9(16)8-11(10)21-13/h2-3,8,20H,4-7,17H2,1H3
InChIKeyKYOBWFQOJCMPQQ-UHFFFAOYSA-N
XLogP3.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 114907715
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 107932463
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(3-amino-6-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114907733
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 114908158
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone
CID 114908090
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114907993
3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908042

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 114908045) is (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2sc3cc(Br)ccc3c2N)CC1.
What is the InChIKey of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is KYOBWFQOJCMPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-15(20)4-6-18(7-5-15)14(19)13-12(17)10-3-2-9(16)8-11(10)21-13/h2-3,8,20H,4-7,17H2,1H3.
What are the key properties of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 369.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114908045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).