methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate

C10H13F3N2O4S2 — CID 103425877

IUPACmethyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
SMILESCCS(=O)(=O)c1c(NCC(F)(F)F)sc(C(=O)OC)c1N
InChIInChI=1S/C10H13F3N2O4S2/c1-3-21(17,18)7-5(14)6(9(16)19-2)20-8(7)15-4-10(11,12)13/h15H,3-4,14H2,1-2H3
InChIKeyVPAWKUCEIZKRSV-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.88
Rot. Bonds5

About methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate

methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate (PubChem CID 103425877) has the molecular formula C10H13F3N2O4S2 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
PubChem CID103425877
Molecular FormulaC10H13F3N2O4S2
Molecular Weight346.35 g/mol
Exact Mass346.03
IUPAC Namemethyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
SMILESCCS(=O)(=O)c1c(NCC(F)(F)F)sc(C(=O)OC)c1N
InChIInChI=1S/C10H13F3N2O4S2/c1-3-21(17,18)7-5(14)6(9(16)19-2)20-8(7)15-4-10(11,12)13/h15H,3-4,14H2,1-2H3
InChIKeyVPAWKUCEIZKRSV-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

ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 103425844
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425454
methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510120
1-[3-amino-5-(ethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103424444
3-amino-N-ethyl-5-(ethylamino)-4-ethylsulfonylthiophene-2-carboxamide
CID 103424469
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
1-[3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103505677
3-amino-4-ethylsulfonyl-5-(2-methylpropylamino)thiophene-2-carboxamide
CID 103423807
methyl 3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296514
1-[3-amino-5-(cyclopentylmethylamino)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103427331
3-amino-5-(2,2-difluoroethylamino)-4-ethylsulfonyl-N,N-dimethylthiophene-2-carboxamide
CID 103505774
[3-amino-4-ethylsulfonyl-5-(propylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103423081

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate (CID 103425877) is methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate is CCS(=O)(=O)c1c(NCC(F)(F)F)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
The InChIKey is VPAWKUCEIZKRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S2/c1-3-21(17,18)7-5(14)6(9(16)19-2)20-8(7)15-4-10(11,12)13/h15H,3-4,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate?
methyl 3-amino-4-ethylsulfonyl-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 methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103425877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).