1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone

C12H19N3OS2 — CID 103419298

IUPAC1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N2CCN(C)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H19N3OS2/c1-8(16)10-9(13)11(17-3)12(18-10)15-6-4-14(2)5-7-15/h4-7,13H2,1-3H3
InChIKeyGGPWTHMCUPWYOG-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.01
Rot. Bonds3

About 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone

1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone (PubChem CID 103419298) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
PubChem CID103419298
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N2CCN(C)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H19N3OS2/c1-8(16)10-9(13)11(17-3)12(18-10)15-6-4-14(2)5-7-15/h4-7,13H2,1-3H3
InChIKeyGGPWTHMCUPWYOG-UHFFFAOYSA-N
XLogP2.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103419384
1-[3-amino-4-methylsulfanyl-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 103418048
1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 107460391
1-[3-amino-5-(3-ethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103509067
1-[3-amino-4-cyclopropyl-5-(4-methylpiperazin-1-yl)thiophen-2-yl]ethanone
CID 103419343
1-[3-amino-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103422722
1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103422018
3-amino-N-ethyl-5-(4-ethylpiperazin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418732
3-amino-N,N-dimethyl-4-methylsulfanyl-5-piperazin-1-ylthiophene-2-carboxamide
CID 103524953
3-amino-5-(4-tert-butylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103509494
3-amino-N-methyl-5-(4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103418839
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone (CID 103419298) is 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone is CSc1c(N2CCN(C)CC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
The InChIKey is GGPWTHMCUPWYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-8(16)10-9(13)11(17-3)12(18-10)15-6-4-14(2)5-7-15/h4-7,13H2,1-3H3.
What are the key properties of 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone?
1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone has a molecular weight of 285.44 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 103419298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).