methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate

C17H23N3O2S2 — CID 39079738

IUPACmethyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCN1CCN(Cc2sc(N)c(C(=O)OC)c2-c2cccs2)CC1
InChIInChI=1S/C17H23N3O2S2/c1-3-19-6-8-20(9-7-19)11-13-14(12-5-4-10-23-12)15(16(18)24-13)17(21)22-2/h4-5,10H,3,6-9,11,18H2,1-2H3
InChIKeyNTBKZTJGLAJYFM-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate

methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 39079738) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID39079738
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Namemethyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCN1CCN(Cc2sc(N)c(C(=O)OC)c2-c2cccs2)CC1
InChIInChI=1S/C17H23N3O2S2/c1-3-19-6-8-20(9-7-19)11-13-14(12-5-4-10-23-12)15(16(18)24-13)17(21)22-2/h4-5,10H,3,6-9,11,18H2,1-2H3
InChIKeyNTBKZTJGLAJYFM-UHFFFAOYSA-N
XLogP2.98
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-propan-2-yl-4-thiophen-2-ylthiophene-3-carboxylate
CID 82028184
methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
CID 39079628
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171686496
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
3-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carbohydrazide
CID 63641063
methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate
CID 102392506
methyl 2-amino-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 39079184
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate (CID 39079738) is methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate is CCN1CCN(Cc2sc(N)c(C(=O)OC)c2-c2cccs2)CC1.
What is the InChIKey of methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is NTBKZTJGLAJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-3-19-6-8-20(9-7-19)11-13-14(12-5-4-10-23-12)15(16(18)24-13)17(21)22-2/h4-5,10H,3,6-9,11,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate?
methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 365.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4-ethylpiperazin-1-yl)methyl]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 39079738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).