2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine

C16H21NO2S2 — CID 115823929

IUPAC2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
SMILESCNC(Cc1csc2ccccc12)C1CCCCS1(=O)=O
InChIInChI=1S/C16H21NO2S2/c1-17-14(16-8-4-5-9-21(16,18)19)10-12-11-20-15-7-3-2-6-13(12)15/h2-3,6-7,11,14,16-17H,4-5,8-10H2,1H3
InChIKeyGVLOQZQKBXPYRJ-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.00
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine

2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine (PubChem CID 115823929) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
PubChem CID115823929
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
SMILESCNC(Cc1csc2ccccc12)C1CCCCS1(=O)=O
InChIInChI=1S/C16H21NO2S2/c1-17-14(16-8-4-5-9-21(16,18)19)10-12-11-20-15-7-3-2-6-13(12)15/h2-3,6-7,11,14,16-17H,4-5,8-10H2,1H3
InChIKeyGVLOQZQKBXPYRJ-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
CID 104521507
1-(1,1-dioxothian-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997133
2-(1-benzothiophen-3-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105116915
3-(1-benzothiophen-3-yl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569750
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
2-(1-benzothiophen-3-yl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 65352423
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115865007
2-(1-benzothiophen-3-yl)-N-methyl-1-(1,4-oxathian-2-yl)ethanamine
CID 79963628
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
[1-(1,1-dioxothian-2-yl)-2-phenylethyl]hydrazine
CID 105283171
N-[2-(1-benzothiophen-3-yl)-1-(oxolan-2-yl)ethyl]propan-1-amine
CID 65328369
3-(1-benzothiophen-3-yl)-1-cyclopropyl-1-ethoxy-N-methylpropan-2-amine
CID 116723414

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine (CID 115823929) is 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine is CNC(Cc1csc2ccccc12)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The InChIKey is GVLOQZQKBXPYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-17-14(16-8-4-5-9-21(16,18)19)10-12-11-20-15-7-3-2-6-13(12)15/h2-3,6-7,11,14,16-17H,4-5,8-10H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine has a molecular weight of 323.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine is sourced from PubChem (CID 115823929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).