[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone

C14H14Cl2N2OS — CID 119486356

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
SMILESNCC1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)C1
InChIInChI=1S/C14H14Cl2N2OS/c15-9-1-2-10-11(5-9)20-13(12(10)16)14(19)18-4-3-8(6-17)7-18/h1-2,5,8H,3-4,6-7,17H2
InChIKeyFCTORUNELYCSLS-UHFFFAOYSA-N
MW329.25 g/mol
LogP3.63
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone (PubChem CID 119486356) has the molecular formula C14H14Cl2N2OS and a molecular weight of 329.25 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
PubChem CID119486356
Molecular FormulaC14H14Cl2N2OS
Molecular Weight329.25 g/mol
Exact Mass328.02
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
SMILESNCC1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)C1
InChIInChI=1S/C14H14Cl2N2OS/c15-9-1-2-10-11(5-9)20-13(12(10)16)14(19)18-4-3-8(6-17)7-18/h1-2,5,8H,3-4,6-7,17H2
InChIKeyFCTORUNELYCSLS-UHFFFAOYSA-N
XLogP3.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3-amino-6-chloro-1-benzothiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967373
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(7-chloroquinolin-2-yl)methanone
CID 124611498
[3-(aminomethyl)pyrrolidin-1-yl]-[5-(4-chlorophenyl)thiophen-2-yl]methanone
CID 119485306
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 124611699

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone (CID 119486356) is [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone is NCC1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
The InChIKey is FCTORUNELYCSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2OS/c15-9-1-2-10-11(5-9)20-13(12(10)16)14(19)18-4-3-8(6-17)7-18/h1-2,5,8H,3-4,6-7,17H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone has a molecular weight of 329.25 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 119486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).