1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one

C13H22N2O2S — CID 103421218

IUPAC1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N(C)CC(C)C)c(OC)c1N
InChIInChI=1S/C13H22N2O2S/c1-6-9(16)12-10(14)11(17-5)13(18-12)15(4)7-8(2)3/h8H,6-7,14H2,1-5H3
InChIKeyBPCMLMGTBDQKGK-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one

1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one (PubChem CID 103421218) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one
PubChem CID103421218
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N(C)CC(C)C)c(OC)c1N
InChIInChI=1S/C13H22N2O2S/c1-6-9(16)12-10(14)11(17-5)13(18-12)15(4)7-8(2)3/h8H,6-7,14H2,1-5H3
InChIKeyBPCMLMGTBDQKGK-UHFFFAOYSA-N
XLogP3.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-amino-5-(diethylamino)-4-methoxythiophen-2-yl]propan-1-one
CID 103419257
1-[3-amino-4-methoxy-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]propan-1-one
CID 103422855
3-amino-5-[methyl(2-methylpropyl)amino]-4-propan-2-yloxythiophene-2-carboxamide
CID 103421207
1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one
CID 103420796
1-[3-amino-5-[butyl(methyl)amino]-4-propan-2-yloxythiophen-2-yl]propan-1-one
CID 103420387
3-amino-N-ethyl-5-[methyl(2-methylpropyl)amino]-4-propan-2-yloxythiophene-2-carboxamide
CID 103421206
1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one
CID 103507063
3-amino-4-methoxy-5-[methyl(3-methylbutyl)amino]-N-propylthiophene-2-carboxamide
CID 103417899
ethyl 4-amino-5-carbamoyl-2-[methyl(2-methylpropyl)amino]thiophene-3-carboxylate
CID 103421193
3-amino-5-[butyl(methyl)amino]-4-methoxy-N-propylthiophene-2-carboxamide
CID 103420443
4-amino-5-(cyclopropanecarbonyl)-2-[methyl(2-methylpropyl)amino]thiophene-3-carbonitrile
CID 103421117
1-[3-amino-4-methoxy-5-[(2-methylcyclopropyl)amino]thiophen-2-yl]propan-1-one
CID 103526142

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one (CID 103421218) is 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one is CCC(=O)c1sc(N(C)CC(C)C)c(OC)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one?
The InChIKey is BPCMLMGTBDQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-6-9(16)12-10(14)11(17-5)13(18-12)15(4)7-8(2)3/h8H,6-7,14H2,1-5H3.
What are the key properties of 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one?
1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one has a molecular weight of 270.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-5-[methyl(2-methylpropyl)amino]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103421218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).