1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one

C13H22N2OS — CID 103425678

IUPAC1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)CCNc1cc(N)c(C(=O)C(C)C)s1
InChIInChI=1S/C13H22N2OS/c1-8(2)5-6-15-11-7-10(14)13(17-11)12(16)9(3)4/h7-9,15H,5-6,14H2,1-4H3
InChIKeyKWCBUNUJEKZALB-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103425678) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103425678
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)CCNc1cc(N)c(C(=O)C(C)C)s1
InChIInChI=1S/C13H22N2OS/c1-8(2)5-6-15-11-7-10(14)13(17-11)12(16)9(3)4/h7-9,15H,5-6,14H2,1-4H3
InChIKeyKWCBUNUJEKZALB-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-amino-5-(2-methylpropylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103423875
3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103425572
1-[3-amino-5-(methylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103424271
1-[3-amino-5-(2-piperidin-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103508604
1-[3-amino-5-(oxan-2-ylmethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103508679
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
3-amino-5-[2-[di(propan-2-yl)amino]ethylamino]thiophene-2-carboxamide
CID 103424880
1-[3-amino-5-(2-fluoroethylamino)thiophen-2-yl]ethanone
CID 130505186
1-[3-amino-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423162
methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
CID 106045002
1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425616
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one (CID 103425678) is 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one is CC(C)CCNc1cc(N)c(C(=O)C(C)C)s1.
What is the InChIKey of 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is KWCBUNUJEKZALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-8(2)5-6-15-11-7-10(14)13(17-11)12(16)9(3)4/h7-9,15H,5-6,14H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 254.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103425678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).