2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone

C17H20N2OS2 — CID 59144100

IUPAC2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone
SMILESCNCCN1CCSc2cc(CC(=O)c3cccs3)ccc21
InChIInChI=1S/C17H20N2OS2/c1-18-6-7-19-8-10-22-17-12-13(4-5-14(17)19)11-15(20)16-3-2-9-21-16/h2-5,9,12,18H,6-8,10-11H2,1H3
InChIKeyJDJDEQOPORGAKO-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone

2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone (PubChem CID 59144100) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone
PubChem CID59144100
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone
SMILESCNCCN1CCSc2cc(CC(=O)c3cccs3)ccc21
InChIInChI=1S/C17H20N2OS2/c1-18-6-7-19-8-10-22-17-12-13(4-5-14(17)19)11-15(20)16-3-2-9-21-16/h2-5,9,12,18H,6-8,10-11H2,1H3
InChIKeyJDJDEQOPORGAKO-UHFFFAOYSA-N
XLogP3.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone with MolForge

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Related Compounds

N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
CID 44546584
2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine
CID 157326859
2-(7-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84625093
2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid
CID 44600245
2-[4-[4-(2-oxo-2-thiophen-2-ylethyl)anilino]phenyl]-1-thiophen-2-ylethanone
CID 160839324
2-(5-tert-butyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84639627
bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol
CID 158287401
2-(4-bromophenyl)-1-thiophen-2-ylethanone
CID 12751639
tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate
CID 66704619
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1-thiophen-2-ylethanone
CID 63778575
3-thiomorpholin-4-yl-1-thiophen-2-ylpropan-1-one
CID 170859322
3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one;dihydrochloride
CID 12739150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone (CID 59144100) is 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone is CNCCN1CCSc2cc(CC(=O)c3cccs3)ccc21.
What is the InChIKey of 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone?
The InChIKey is JDJDEQOPORGAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-18-6-7-19-8-10-22-17-12-13(4-5-14(17)19)11-15(20)16-3-2-9-21-16/h2-5,9,12,18H,6-8,10-11H2,1H3.
What are the key properties of 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone?
2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone has a molecular weight of 332.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 59144100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).