1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone

C12H18N2O2S — CID 114102753

IUPAC1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone
SMILESCOc1c(NCC2(C)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2O2S/c1-7(15)10-8(13)9(16-3)11(17-10)14-6-12(2)4-5-12/h14H,4-6,13H2,1-3H3
InChIKeyJBTYCSLTKLKKJB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.75
Rot. Bonds5

About 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone

1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone (PubChem CID 114102753) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone
PubChem CID114102753
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone
SMILESCOc1c(NCC2(C)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2O2S/c1-7(15)10-8(13)9(16-3)11(17-10)14-6-12(2)4-5-12/h14H,4-6,13H2,1-3H3
InChIKeyJBTYCSLTKLKKJB-UHFFFAOYSA-N
XLogP2.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone (CID 114102753) is 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone is COc1c(NCC2(C)CC2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone?
The InChIKey is JBTYCSLTKLKKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-7(15)10-8(13)9(16-3)11(17-10)14-6-12(2)4-5-12/h14H,4-6,13H2,1-3H3.
What are the key properties of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone?
1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone has a molecular weight of 254.35 g/mol, XLogP of 2.75, 5 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-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]ethanone is sourced from PubChem (CID 114102753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).