1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one

C16H20N2OS2 — CID 103420298

IUPAC1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N(C)Cc2ccccc2)c(SC)c1N
InChIInChI=1S/C16H20N2OS2/c1-4-12(19)14-13(17)15(20-3)16(21-14)18(2)10-11-8-6-5-7-9-11/h5-9H,4,10,17H2,1-3H3
InChIKeyUMYAHKNNAOCFFL-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.28
Rot. Bonds6

About 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103420298) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103420298
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N(C)Cc2ccccc2)c(SC)c1N
InChIInChI=1S/C16H20N2OS2/c1-4-12(19)14-13(17)15(20-3)16(21-14)18(2)10-11-8-6-5-7-9-11/h5-9H,4,10,17H2,1-3H3
InChIKeyUMYAHKNNAOCFFL-UHFFFAOYSA-N
XLogP4.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-5-[methyl(pyridin-2-ylmethyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103509011
1-[3-amino-5-[methyl-[(3-methylphenyl)methyl]amino]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103418163
1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
CID 103526629
3-amino-5-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103422189
1-[3-amino-5-[(2-methylphenyl)methylamino]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103431839
3-amino-5-[butyl(methyl)amino]-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103420353
1-[3-amino-5-[benzyl(methyl)amino]thiophen-2-yl]ethanone
CID 103420289
1-[2-[benzyl(methyl)amino]phenyl]propan-1-one
CID 112677258
3-amino-5-[benzyl(methyl)amino]-1,2-thiazole-4-carboxamide
CID 103381354
1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103421956
3-amino-5-[butyl(methyl)amino]-N-cyclopropyl-4-methylsulfanylthiophene-2-carboxamide
CID 103420432
1-[3-amino-5-[methyl(pyridin-4-ylmethyl)amino]thiophen-2-yl]propan-1-one
CID 103509289

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103420298) is 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(N(C)Cc2ccccc2)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is UMYAHKNNAOCFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-4-12(19)14-13(17)15(20-3)16(21-14)18(2)10-11-8-6-5-7-9-11/h5-9H,4,10,17H2,1-3H3.
What are the key properties of 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 320.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[benzyl(methyl)amino]-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103420298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).