1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one

C11H16F2N2O3S2 — CID 103505677

IUPAC1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCC(F)F)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C11H16F2N2O3S2/c1-3-6(16)9-8(14)10(20(17,18)4-2)11(19-9)15-5-7(12)13/h7,15H,3-5,14H2,1-2H3
InChIKeyAXQKWVBPNUUYHD-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.39
Rot. Bonds7

About 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one

1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one (PubChem CID 103505677) has the molecular formula C11H16F2N2O3S2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
PubChem CID103505677
Molecular FormulaC11H16F2N2O3S2
Molecular Weight326.39 g/mol
Exact Mass326.06
IUPAC Name1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCC(F)F)c(S(=O)(=O)CC)c1N
InChIInChI=1S/C11H16F2N2O3S2/c1-3-6(16)9-8(14)10(20(17,18)4-2)11(19-9)15-5-7(12)13/h7,15H,3-5,14H2,1-2H3
InChIKeyAXQKWVBPNUUYHD-UHFFFAOYSA-N
XLogP2.39
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one (CID 103505677) is 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCC(F)F)c(S(=O)(=O)CC)c1N.
What is the InChIKey of 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
The InChIKey is AXQKWVBPNUUYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3S2/c1-3-6(16)9-8(14)10(20(17,18)4-2)11(19-9)15-5-7(12)13/h7,15H,3-5,14H2,1-2H3.
What are the key properties of 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one has a molecular weight of 326.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103505677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).