methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate

C14H23N3O2S2 — CID 103507274

IUPACmethyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CC(C)N(C)C(C)C2)c(SC)c1N
InChIInChI=1S/C14H23N3O2S2/c1-8-6-17(7-9(2)16(8)3)13-11(20-5)10(15)12(21-13)14(18)19-4/h8-9H,6-7,15H2,1-5H3
InChIKeyJTRXBNGSWFDFJE-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.37
Rot. Bonds3

About methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate

methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate (PubChem CID 103507274) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
PubChem CID103507274
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Namemethyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CC(C)N(C)C(C)C2)c(SC)c1N
InChIInChI=1S/C14H23N3O2S2/c1-8-6-17(7-9(2)16(8)3)13-11(20-5)10(15)12(21-13)14(18)19-4/h8-9H,6-7,15H2,1-5H3
InChIKeyJTRXBNGSWFDFJE-UHFFFAOYSA-N
XLogP2.37
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxamide
CID 103507264
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 106674918
[3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103506755
ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
CID 103505922
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103506683
methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 107409250
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103506771
1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103418501

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate (CID 103507274) is methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CC(C)N(C)C(C)C2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate?
The InChIKey is JTRXBNGSWFDFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-8-6-17(7-9(2)16(8)3)13-11(20-5)10(15)12(21-13)14(18)19-4/h8-9H,6-7,15H2,1-5H3.
What are the key properties of methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate?
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate has a molecular weight of 329.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103507274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).