ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate

C11H15F2N3O3S — CID 103505715

IUPACethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCC(F)F)c(C(=O)NC)c1N
InChIInChI=1S/C11H15F2N3O3S/c1-3-19-11(18)8-7(14)6(9(17)15-2)10(20-8)16-4-5(12)13/h5,16H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyOQXYIYVDGHRTBH-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.54
Rot. Bonds6

About ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate

ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate (PubChem CID 103505715) has the molecular formula C11H15F2N3O3S and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
PubChem CID103505715
Molecular FormulaC11H15F2N3O3S
Molecular Weight307.32 g/mol
Exact Mass307.08
IUPAC Nameethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCC(F)F)c(C(=O)NC)c1N
InChIInChI=1S/C11H15F2N3O3S/c1-3-19-11(18)8-7(14)6(9(17)15-2)10(20-8)16-4-5(12)13/h5,16H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyOQXYIYVDGHRTBH-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-(2,2-difluoroethylamino)-N-methyl-5-(2-methylpropanoyl)thiophene-3-carboxamide
CID 103505734
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103505718
ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103423708
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674
ethyl 3-amino-4-(methylcarbamoyl)-5-[(2-methylcyclopropyl)amino]thiophene-2-carboxylate
CID 103526093
3-amino-5-(2,2-difluoroethylamino)-N-methyl-4-propan-2-yloxythiophene-2-carboxamide
CID 103505782
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423814
ethyl 3-amino-5-(diethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103419240
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424038
ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate (CID 103505715) is ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(NCC(F)F)c(C(=O)NC)c1N.
What is the InChIKey of ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is OQXYIYVDGHRTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O3S/c1-3-19-11(18)8-7(14)6(9(17)15-2)10(20-8)16-4-5(12)13/h5,16H,3-4,14H2,1-2H3,(H,15,17).
What are the key properties of ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate?
ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(2,2-difluoroethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 103505715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).