N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C15H19NO2S2 — CID 64905569

IUPACN-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1csc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO2S2/c1-2-16-15(11-7-8-20(17,18)10-11)13-9-19-14-6-4-3-5-12(13)14/h3-6,9,11,15-16H,2,7-8,10H2,1H3
InChIKeyMGUGZMKSXQTCTQ-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.99
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 64905569) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID64905569
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC NameN-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1csc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO2S2/c1-2-16-15(11-7-8-20(17,18)10-11)13-9-19-14-6-4-3-5-12(13)14/h3-6,9,11,15-16H,2,7-8,10H2,1H3
InChIKeyMGUGZMKSXQTCTQ-UHFFFAOYSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine with MolForge

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Related Compounds

1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
1-(1-benzothiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 62699057
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 115336884
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 64905569) is N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1csc2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is MGUGZMKSXQTCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-2-16-15(11-7-8-20(17,18)10-11)13-9-19-14-6-4-3-5-12(13)14/h3-6,9,11,15-16H,2,7-8,10H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 309.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 64905569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).