ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate

C13H22N2O4S2 — CID 103425653

IUPACethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCCC(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H22N2O4S2/c1-5-19-13(16)10-9(14)11(21(4,17)18)12(20-10)15-7-6-8(2)3/h8,15H,5-7,14H2,1-4H3
InChIKeyDAVSWKDVYXNZHM-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.37
Rot. Bonds7

About ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate

ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 103425653) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate
PubChem CID103425653
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Nameethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCCC(C)C)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H22N2O4S2/c1-5-19-13(16)10-9(14)11(21(4,17)18)12(20-10)15-7-6-8(2)3/h8,15H,5-7,14H2,1-4H3
InChIKeyDAVSWKDVYXNZHM-UHFFFAOYSA-N
XLogP2.37
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-4-methylsulfonyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 103423283
[3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophen-2-yl]-cyclopropylmethanone
CID 103425606
ethyl 3-amino-4-methylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 103425844
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
3-amino-5-(2-ethoxyethylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103428586
3-amino-4-methylsulfonyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxamide
CID 103506464
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
1-[3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophen-2-yl]ethanone
CID 103506973
3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 103506984
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103420091

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate (CID 103425653) is ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate is CCOC(=O)c1sc(NCCC(C)C)c(S(C)(=O)=O)c1N.
What is the InChIKey of ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is DAVSWKDVYXNZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-5-19-13(16)10-9(14)11(21(4,17)18)12(20-10)15-7-6-8(2)3/h8,15H,5-7,14H2,1-4H3.
What are the key properties of ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate?
ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-methylbutylamino)-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 103425653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).