(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C15H17BrN2O2S — CID 114907993

IUPAC(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2sc3cc(Br)ccc3c2N)C1
InChIInChI=1S/C15H17BrN2O2S/c1-20-8-9-4-5-18(7-9)15(19)14-13(17)11-3-2-10(16)6-12(11)21-14/h2-3,6,9H,4-5,7-8,17H2,1H3
InChIKeySQRXVLWLSQYLQC-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.35
Rot. Bonds3

About (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 114907993) 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)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID114907993
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2sc3cc(Br)ccc3c2N)C1
InChIInChI=1S/C15H17BrN2O2S/c1-20-8-9-4-5-18(7-9)15(19)14-13(17)11-3-2-10(16)6-12(11)21-14/h2-3,6,9H,4-5,7-8,17H2,1H3
InChIKeySQRXVLWLSQYLQC-UHFFFAOYSA-N
XLogP3.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone
CID 114908090
(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)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(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-ethylpiperazin-1-yl)methanone
CID 114907715
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64571213
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674329
(2-amino-4-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 115413350
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
3-amino-6-bromo-N-(oxan-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114907958

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 114907993) is (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2sc3cc(Br)ccc3c2N)C1.
What is the InChIKey of (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SQRXVLWLSQYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-20-8-9-4-5-18(7-9)15(19)14-13(17)11-3-2-10(16)6-12(11)21-14/h2-3,6,9H,4-5,7-8,17H2,1H3.
What are the key properties of (3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 369.28 g/mol, XLogP of 3.35, 3 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)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114907993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).