2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone

C17H24N2O3S — CID 110774300

IUPAC2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)Cc2ccc3c(c2)CCCS3(=O)=O)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-18-7-9-19(10-8-18)17(20)13-14-5-6-16-15(12-14)4-3-11-23(16,21)22/h5-6,12H,2-4,7-11,13H2,1H3
InChIKeyVHHAYWIFGRNXDY-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.11
Rot. Bonds3

About 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 110774300) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID110774300
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)Cc2ccc3c(c2)CCCS3(=O)=O)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-18-7-9-19(10-8-18)17(20)13-14-5-6-16-15(12-14)4-3-11-23(16,21)22/h5-6,12H,2-4,7-11,13H2,1H3
InChIKeyVHHAYWIFGRNXDY-UHFFFAOYSA-N
XLogP1.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836
1-(4-ethylpiperazin-1-yl)-2-(1H-indol-6-yl)ethanone
CID 84577281
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
2-(3-bromo-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110767784
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
1-(4-ethylpiperazin-1-yl)-2-(4-phenoxyphenyl)ethanone
CID 110768049
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone (CID 110774300) is 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)Cc2ccc3c(c2)CCCS3(=O)=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is VHHAYWIFGRNXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-18-7-9-19(10-8-18)17(20)13-14-5-6-16-15(12-14)4-3-11-23(16,21)22/h5-6,12H,2-4,7-11,13H2,1H3.
What are the key properties of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 336.46 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110774300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).