ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate

C13H22N4O2S2 — CID 103505852

IUPACethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NN2CCN(C)CC2)c(SC)c1N
InChIInChI=1S/C13H22N4O2S2/c1-4-19-13(18)11-9(14)10(20-3)12(21-11)15-17-7-5-16(2)6-8-17/h15H,4-8,14H2,1-3H3
InChIKeyDKQQXJIXPBMLMM-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.80
Rot. Bonds5

About ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate

ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103505852) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103505852
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Nameethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NN2CCN(C)CC2)c(SC)c1N
InChIInChI=1S/C13H22N4O2S2/c1-4-19-13(18)11-9(14)10(20-3)12(21-11)15-17-7-5-16(2)6-8-17/h15H,4-8,14H2,1-3H3
InChIKeyDKQQXJIXPBMLMM-UHFFFAOYSA-N
XLogP1.80
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103505866
ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 106674918
ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
CID 103505922
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506287
ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103505871
3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103419384
1-[3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 103419298
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103525894
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate (CID 103505852) is ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(NN2CCN(C)CC2)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is DKQQXJIXPBMLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-4-19-13(18)11-9(14)10(20-3)12(21-11)15-17-7-5-16(2)6-8-17/h15H,4-8,14H2,1-3H3.
What are the key properties of ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate?
ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 330.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103505852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).