N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine

C17H25NO2S — CID 62724602

IUPACN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCCC1
InChIInChI=1S/C17H25NO2S/c1-13(2)18-12-17(9-5-6-10-17)15-11-21(19,20)16-8-4-3-7-14(15)16/h3-4,7-8,13,15,18H,5-6,9-12H2,1-2H3
InChIKeyKGVAXWVYSFBQJK-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.12
Rot. Bonds4

About N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine

N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine (PubChem CID 62724602) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine
PubChem CID62724602
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCCC1
InChIInChI=1S/C17H25NO2S/c1-13(2)18-12-17(9-5-6-10-17)15-11-21(19,20)16-8-4-3-7-14(15)16/h3-4,7-8,13,15,18H,5-6,9-12H2,1-2H3
InChIKeyKGVAXWVYSFBQJK-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine (CID 62724602) is N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine is CC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCCC1.
What is the InChIKey of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine?
The InChIKey is KGVAXWVYSFBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13(2)18-12-17(9-5-6-10-17)15-11-21(19,20)16-8-4-3-7-14(15)16/h3-4,7-8,13,15,18H,5-6,9-12H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine?
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine has a molecular weight of 307.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclopentyl]methyl]propan-2-amine is sourced from PubChem (CID 62724602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).