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

C14H24N2O2S — CID 103507063

IUPAC1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCC(C)C)c(OC)c1N
InChIInChI=1S/C14H24N2O2S/c1-5-10(17)13-11(15)12(18-4)14(19-13)16-8-6-7-9(2)3/h9,16H,5-8,15H2,1-4H3
InChIKeyATXLGNOXZQLXTE-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.78
Rot. Bonds8

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

1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one (PubChem CID 103507063) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one
PubChem CID103507063
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCC(C)C)c(OC)c1N
InChIInChI=1S/C14H24N2O2S/c1-5-10(17)13-11(15)12(18-4)14(19-13)16-8-6-7-9(2)3/h9,16H,5-8,15H2,1-4H3
InChIKeyATXLGNOXZQLXTE-UHFFFAOYSA-N
XLogP3.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one (CID 103507063) is 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCCCC(C)C)c(OC)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one?
The InChIKey is ATXLGNOXZQLXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-5-10(17)13-11(15)12(18-4)14(19-13)16-8-6-7-9(2)3/h9,16H,5-8,15H2,1-4H3.
What are the key properties of 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one?
1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one has a molecular weight of 284.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-5-(4-methylpentylamino)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103507063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).