N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine

C15H20N2O2S — CID 117172462

IUPACN-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine
SMILESNCc1cccc2c1C=C(CNC1CCCC1)S2(=O)=O
InChIInChI=1S/C15H20N2O2S/c16-9-11-4-3-7-15-14(11)8-13(20(15,18)19)10-17-12-5-1-2-6-12/h3-4,7-8,12,17H,1-2,5-6,9-10,16H2
InChIKeyBFDYKVZAVBQBBY-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.81
Rot. Bonds4

About N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine

N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine (PubChem CID 117172462) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine
PubChem CID117172462
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC NameN-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine
SMILESNCc1cccc2c1C=C(CNC1CCCC1)S2(=O)=O
InChIInChI=1S/C15H20N2O2S/c16-9-11-4-3-7-15-14(11)8-13(20(15,18)19)10-17-12-5-1-2-6-12/h3-4,7-8,12,17H,1-2,5-6,9-10,16H2
InChIKeyBFDYKVZAVBQBBY-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine?
The IUPAC name of N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine (CID 117172462) is N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine?
The canonical SMILES for N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine is NCc1cccc2c1C=C(CNC1CCCC1)S2(=O)=O.
What is the InChIKey of N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine?
The InChIKey is BFDYKVZAVBQBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c16-9-11-4-3-7-15-14(11)8-13(20(15,18)19)10-17-12-5-1-2-6-12/h3-4,7-8,12,17H,1-2,5-6,9-10,16H2.
What are the key properties of N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine?
N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine has a molecular weight of 292.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methyl]cyclopentanamine is sourced from PubChem (CID 117172462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).