1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one

C16H26N2OS — CID 103425616

IUPAC1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)CCNc1sc(C(=O)C(C)C)c(N)c1C1CC1
InChIInChI=1S/C16H26N2OS/c1-9(2)7-8-18-16-12(11-5-6-11)13(17)15(20-16)14(19)10(3)4/h9-11,18H,5-8,17H2,1-4H3
InChIKeyZYQMRBCKAJSJAA-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.50
Rot. Bonds7

About 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103425616) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
PubChem CID103425616
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)CCNc1sc(C(=O)C(C)C)c(N)c1C1CC1
InChIInChI=1S/C16H26N2OS/c1-9(2)7-8-18-16-12(11-5-6-11)13(17)15(20-16)14(19)10(3)4/h9-11,18H,5-8,17H2,1-4H3
InChIKeyZYQMRBCKAJSJAA-UHFFFAOYSA-N
XLogP4.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-amino-4-cyclopropyl-5-(cyclopropylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103423663
3-amino-N,4-dicyclopropyl-5-(2-methylpropylamino)thiophene-2-carboxamide
CID 103423879
3-amino-4-cyclopropyl-N-methyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxamide
CID 103506429
3-amino-4-cyclopropyl-N-ethyl-5-(propylamino)thiophene-2-carboxamide
CID 103423180
1-[3-amino-4-cyclopropyl-5-[ethyl(methyl)amino]thiophen-2-yl]-2-methylpropan-1-one
CID 103420898
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
1-[3-amino-4-cyclopropyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]ethanone
CID 103526353
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103426194
1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349
3-amino-4-cyclopropyl-5-[2-(diethylamino)ethylamino]thiophene-2-carboxamide
CID 103424766
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
[3-amino-4-methoxy-5-(3-methylbutylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103425667

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one (CID 103425616) is 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one is CC(C)CCNc1sc(C(=O)C(C)C)c(N)c1C1CC1.
What is the InChIKey of 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is ZYQMRBCKAJSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-9(2)7-8-18-16-12(11-5-6-11)13(17)15(20-16)14(19)10(3)4/h9-11,18H,5-8,17H2,1-4H3.
What are the key properties of 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 294.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-cyclopropyl-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103425616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).