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

C16H23NO3S — CID 62719747

IUPACN-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCOC1
InChIInChI=1S/C16H23NO3S/c1-12(2)17-10-16(7-8-20-11-16)14-9-21(18,19)15-6-4-3-5-13(14)15/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyUDZXDXDAKBCMTI-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.96
Rot. Bonds4

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

N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine (PubChem CID 62719747) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine
PubChem CID62719747
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCOC1
InChIInChI=1S/C16H23NO3S/c1-12(2)17-10-16(7-8-20-11-16)14-9-21(18,19)15-6-4-3-5-13(14)15/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyUDZXDXDAKBCMTI-UHFFFAOYSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine (CID 62719747) is N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine is CC(C)NCC1(C2CS(=O)(=O)c3ccccc32)CCOC1.
What is the InChIKey of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine?
The InChIKey is UDZXDXDAKBCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)17-10-16(7-8-20-11-16)14-9-21(18,19)15-6-4-3-5-13(14)15/h3-6,12,14,17H,7-11H2,1-2H3.
What are the key properties of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine?
N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine has a molecular weight of 309.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 62719747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).