ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate

C14H24N2O2S2 — CID 103417825

IUPACethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCC(C)C)c(SC)c1N
InChIInChI=1S/C14H24N2O2S2/c1-6-18-14(17)12-10(15)11(19-5)13(20-12)16(4)8-7-9(2)3/h9H,6-8,15H2,1-5H3
InChIKeyILVFQLCOHYEEIX-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.71
Rot. Bonds7

About ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate

ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103417825) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103417825
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Nameethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCC(C)C)c(SC)c1N
InChIInChI=1S/C14H24N2O2S2/c1-6-18-14(17)12-10(15)11(19-5)13(20-12)16(4)8-7-9(2)3/h9H,6-8,15H2,1-5H3
InChIKeyILVFQLCOHYEEIX-UHFFFAOYSA-N
XLogP3.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103417890
3-amino-5-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103422189
methyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfonylthiophene-2-carboxylate
CID 103417847
3-amino-5-[butyl(methyl)amino]-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103420353
ethyl 3-amino-5-[cyclobutylmethyl(ethyl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 107403366
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
3-amino-5-[ethyl(2-methylpropyl)amino]-4-methylsulfanylthiophene-2-carboxamide
CID 103420758
3-amino-4-methoxy-5-[methyl(3-methylbutyl)amino]-N-propylthiophene-2-carboxamide
CID 103417899
1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103420784
ethyl 4-amino-5-carbamoyl-2-[methyl(2-methylpropyl)amino]thiophene-3-carboxylate
CID 103421193
[3-amino-5-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103422266
3-amino-5-[butyl(methyl)amino]-N-cyclopropyl-4-methylsulfanylthiophene-2-carboxamide
CID 103420432

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate (CID 103417825) is ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(N(C)CCC(C)C)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is ILVFQLCOHYEEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-6-18-14(17)12-10(15)11(19-5)13(20-12)16(4)8-7-9(2)3/h9H,6-8,15H2,1-5H3.
What are the key properties of ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate?
ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[methyl(3-methylbutyl)amino]-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103417825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).