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

C15H18N2O2S — CID 64571213

IUPAC(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc3cc(N)ccc3s2)C1
InChIInChI=1S/C15H18N2O2S/c1-19-9-10-4-5-17(8-10)15(18)14-7-11-6-12(16)2-3-13(11)20-14/h2-3,6-7,10H,4-5,8-9,16H2,1H3
InChIKeyHKEXQOYXVCXBPS-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.59
Rot. Bonds3

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

(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 64571213) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID64571213
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cc3cc(N)ccc3s2)C1
InChIInChI=1S/C15H18N2O2S/c1-19-9-10-4-5-17(8-10)15(18)14-7-11-6-12(16)2-3-13(11)20-14/h2-3,6-7,10H,4-5,8-9,16H2,1H3
InChIKeyHKEXQOYXVCXBPS-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 11994539
(5-amino-1-benzothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677503
(5-amino-1-benzothiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211712
(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666929
1-(5-amino-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 61091669
(5-amino-1-benzothiophen-2-yl)-(azocan-1-yl)methanone
CID 61094330
(5-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957650
(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 11995149
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 64571213) is (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2cc3cc(N)ccc3s2)C1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HKEXQOYXVCXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-19-9-10-4-5-17(8-10)15(18)14-7-11-6-12(16)2-3-13(11)20-14/h2-3,6-7,10H,4-5,8-9,16H2,1H3.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 290.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 64571213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).