1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one

C12H21N3O3S2 — CID 103424294

IUPAC1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCN(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H21N3O3S2/c1-5-8(16)10-9(13)11(20(4,17)18)12(19-10)14-6-7-15(2)3/h14H,5-7,13H2,1-4H3
InChIKeyRBNBQLGQMQLBCQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.30
Rot. Bonds7

About 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one

1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one (PubChem CID 103424294) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one
PubChem CID103424294
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCN(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H21N3O3S2/c1-5-8(16)10-9(13)11(20(4,17)18)12(19-10)14-6-7-15(2)3/h14H,5-7,13H2,1-4H3
InChIKeyRBNBQLGQMQLBCQ-UHFFFAOYSA-N
XLogP1.30
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103425192
1-[3-amino-5-(ethylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424424
ethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-propanoylthiophene-3-carboxylate
CID 103424394
1-[3-amino-5-(ethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103424444
3-amino-4-methylsulfonyl-N-propyl-5-(propylamino)thiophene-2-carboxamide
CID 103423168
3-amino-5-(2-ethoxyethylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103428640
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
1-[3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophen-2-yl]ethanone
CID 103506973
3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 103506984
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103420091
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163
3-amino-5-(2-ethoxyethylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103428586

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one (CID 103424294) is 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCCN(C)C)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one?
The InChIKey is RBNBQLGQMQLBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-5-8(16)10-9(13)11(20(4,17)18)12(19-10)14-6-7-15(2)3/h14H,5-7,13H2,1-4H3.
What are the key properties of 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one?
1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one has a molecular weight of 319.45 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[2-(dimethylamino)ethylamino]-4-methylsulfonylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103424294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).