methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate

C11H16F2N2O3S — CID 103505710

IUPACmethyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCC(F)F)c(OC(C)C)c1N
InChIInChI=1S/C11H16F2N2O3S/c1-5(2)18-8-7(14)9(11(16)17-3)19-10(8)15-4-6(12)13/h5-6,15H,4,14H2,1-3H3
InChIKeyQPOCZHSJEYBJPV-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.58
Rot. Bonds6

About methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate

methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate (PubChem CID 103505710) has the molecular formula C11H16F2N2O3S and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate
PubChem CID103505710
Molecular FormulaC11H16F2N2O3S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Namemethyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCC(F)F)c(OC(C)C)c1N
InChIInChI=1S/C11H16F2N2O3S/c1-5(2)18-8-7(14)9(11(16)17-3)19-10(8)15-4-6(12)13/h5-6,15H,4,14H2,1-3H3
InChIKeyQPOCZHSJEYBJPV-UHFFFAOYSA-N
XLogP2.58
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-(2,2-difluoroethylamino)-N-methyl-4-propan-2-yloxythiophene-2-carboxamide
CID 103505782
methyl 3-amino-5-[2-(dimethylamino)propylamino]-4-propan-2-yloxythiophene-2-carboxylate
CID 103506924
3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxy-N-propylthiophene-2-carboxamide
CID 103505749
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425198
methyl 3-amino-5-[2-(dimethylamino)propylamino]-4-methoxythiophene-2-carboxylate
CID 103506972
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425026
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103505718
3-amino-5-(2-methylpropylamino)-4-propan-2-yloxy-N-propylthiophene-2-carboxamide
CID 103423850
3-amino-5-(2,2-difluoroethylamino)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103505711
methyl 3-amino-5-(diethylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103419158
1-[3-amino-5-(3-methylbutylamino)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103425581
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate (CID 103505710) is methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate is COC(=O)c1sc(NCC(F)F)c(OC(C)C)c1N.
What is the InChIKey of methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate?
The InChIKey is QPOCZHSJEYBJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3S/c1-5(2)18-8-7(14)9(11(16)17-3)19-10(8)15-4-6(12)13/h5-6,15H,4,14H2,1-3H3.
What are the key properties of methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate?
methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate has a molecular weight of 294.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate is sourced from PubChem (CID 103505710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).