1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone

C14H22N2O2S — CID 103508167

IUPAC1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone
SMILESCCC(COC)Nc1sc(C(C)=O)c(N)c1C1CC1
InChIInChI=1S/C14H22N2O2S/c1-4-10(7-18-3)16-14-11(9-5-6-9)12(15)13(19-14)8(2)17/h9-10,16H,4-7,15H2,1-3H3
InChIKeyZEROIPILEUVCIG-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.25
Rot. Bonds7

About 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone

1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone (PubChem CID 103508167) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone
PubChem CID103508167
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone
SMILESCCC(COC)Nc1sc(C(C)=O)c(N)c1C1CC1
InChIInChI=1S/C14H22N2O2S/c1-4-10(7-18-3)16-14-11(9-5-6-9)12(15)13(19-14)8(2)17/h9-10,16H,4-7,15H2,1-3H3
InChIKeyZEROIPILEUVCIG-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.25
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-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone (CID 103508167) is 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone is CCC(COC)Nc1sc(C(C)=O)c(N)c1C1CC1.
What is the InChIKey of 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone?
The InChIKey is ZEROIPILEUVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-10(7-18-3)16-14-11(9-5-6-9)12(15)13(19-14)8(2)17/h9-10,16H,4-7,15H2,1-3H3.
What are the key properties of 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone?
1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone has a molecular weight of 282.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-cyclopropyl-5-(1-methoxybutan-2-ylamino)thiophen-2-yl]ethanone is sourced from PubChem (CID 103508167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).