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

C13H20N2O2S — CID 114102757

IUPAC1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCC2(C)CC2)c(OC)c1N
InChIInChI=1S/C13H20N2O2S/c1-4-8(16)11-9(14)10(17-3)12(18-11)15-7-13(2)5-6-13/h15H,4-7,14H2,1-3H3
InChIKeyCMKQQAPXGGFTKG-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.14
Rot. Bonds6

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

1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one (PubChem CID 114102757) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one
PubChem CID114102757
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCC2(C)CC2)c(OC)c1N
InChIInChI=1S/C13H20N2O2S/c1-4-8(16)11-9(14)10(17-3)12(18-11)15-7-13(2)5-6-13/h15H,4-7,14H2,1-3H3
InChIKeyCMKQQAPXGGFTKG-UHFFFAOYSA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.14
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]propan-1-one?
The IUPAC name of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one (CID 114102757) is 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCC2(C)CC2)c(OC)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one?
The InChIKey is CMKQQAPXGGFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-8(16)11-9(14)10(17-3)12(18-11)15-7-13(2)5-6-13/h15H,4-7,14H2,1-3H3.
What are the key properties of 1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one?
1-[3-amino-4-methoxy-5-[(1-methylcyclopropyl)methylamino]thiophen-2-yl]propan-1-one has a molecular weight of 268.38 g/mol, XLogP of 3.14, 6 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]propan-1-one is sourced from PubChem (CID 114102757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).