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

C15H18BrN3OS — CID 114907715

IUPAC(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2sc3cc(Br)ccc3c2N)CC1
InChIInChI=1S/C15H18BrN3OS/c1-2-18-5-7-19(8-6-18)15(20)14-13(17)11-4-3-10(16)9-12(11)21-14/h3-4,9H,2,5-8,17H2,1H3
InChIKeyOJZNTYOPMWTWER-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.02
Rot. Bonds2

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

(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 114907715) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID114907715
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2sc3cc(Br)ccc3c2N)CC1
InChIInChI=1S/C15H18BrN3OS/c1-2-18-5-7-19(8-6-18)15(20)14-13(17)11-4-3-10(16)9-12(11)21-14/h3-4,9H,2,5-8,17H2,1H3
InChIKeyOJZNTYOPMWTWER-UHFFFAOYSA-N
XLogP3.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 114908045
(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-ethylpyrrolidin-1-yl)methanone
CID 114908090
(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-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114907993
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
3-amino-6-bromo-N,N-dipropyl-1-benzothiophene-2-carboxamide
CID 114907680
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
3-amino-6-bromo-N-butan-2-yl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907749

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone (CID 114907715) is (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2sc3cc(Br)ccc3c2N)CC1.
What is the InChIKey of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is OJZNTYOPMWTWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-2-18-5-7-19(8-6-18)15(20)14-13(17)11-4-3-10(16)9-12(11)21-14/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of (3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone?
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 368.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 114907715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).