ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate

C10H13F3N2O4S2 — CID 103425844

IUPACethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCC(F)(F)F)c(S(C)(=O)=O)c1N
InChIInChI=1S/C10H13F3N2O4S2/c1-3-19-9(16)6-5(14)7(21(2,17)18)8(20-6)15-4-10(11,12)13/h15H,3-4,14H2,1-2H3
InChIKeyLWYCUGNROMCZOT-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.88
Rot. Bonds5

About ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate

ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate (PubChem CID 103425844) has the molecular formula C10H13F3N2O4S2 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
PubChem CID103425844
Molecular FormulaC10H13F3N2O4S2
Molecular Weight346.35 g/mol
Exact Mass346.03
IUPAC Nameethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCC(F)(F)F)c(S(C)(=O)=O)c1N
InChIInChI=1S/C10H13F3N2O4S2/c1-3-19-9(16)6-5(14)7(21(2,17)18)8(20-6)15-4-10(11,12)13/h15H,3-4,14H2,1-2H3
InChIKeyLWYCUGNROMCZOT-UHFFFAOYSA-N
XLogP1.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 103425877
ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425653
ethyl 3-amino-4-methylsulfonyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 103423283
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
1-[3-amino-5-(ethylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424424
3-amino-5-(2-ethoxyethylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103428586
ethyl 3-amino-4-methoxy-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296512
3-amino-4-methylsulfonyl-N-propyl-5-(propylamino)thiophene-2-carboxamide
CID 103423168
3-amino-5-(2-ethoxyethylamino)-N,N-dimethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103428640
1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103425192
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425062
1-[3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophen-2-yl]ethanone
CID 103506973

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate (CID 103425844) is ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NCC(F)(F)F)c(S(C)(=O)=O)c1N.
What is the InChIKey of ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
The InChIKey is LWYCUGNROMCZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S2/c1-3-19-9(16)6-5(14)7(21(2,17)18)8(20-6)15-4-10(11,12)13/h15H,3-4,14H2,1-2H3.
What are the key properties of ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103425844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).