methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate

C12H18N2O4S — CID 103423447

IUPACmethyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(NCCOC)c(C(=O)OC)c1N
InChIInChI=1S/C12H18N2O4S/c1-4-7(15)10-9(13)8(12(16)18-3)11(19-10)14-5-6-17-2/h14H,4-6,13H2,1-3H3
InChIKeyNIXFEXFDOBVOJG-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.77
Rot. Bonds7

About methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate

methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate (PubChem CID 103423447) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
PubChem CID103423447
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
SMILESCCC(=O)c1sc(NCCOC)c(C(=O)OC)c1N
InChIInChI=1S/C12H18N2O4S/c1-4-7(15)10-9(13)8(12(16)18-3)11(19-10)14-5-6-17-2/h14H,4-6,13H2,1-3H3
InChIKeyNIXFEXFDOBVOJG-UHFFFAOYSA-N
XLogP1.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-propanoylthiophene-3-carboxylate
CID 103424394
methyl 3-amino-4-methoxy-5-(2-methoxyethylamino)thiophene-2-carboxylate
CID 103423455
4-amino-N-methyl-2-(2-methylsulfonylethylamino)-5-propanoylthiophene-3-carboxamide
CID 103432192
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
3-amino-5-(2-methoxyethylamino)-4-N-methyl-2-N-propylthiophene-2,4-dicarboxamide
CID 103423352
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
4-amino-N-methyl-2-(3-methylbutylamino)-5-propanoylthiophene-3-carboxamide
CID 103425607

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate (CID 103423447) is methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate is CCC(=O)c1sc(NCCOC)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate?
The InChIKey is NIXFEXFDOBVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-7(15)10-9(13)8(12(16)18-3)11(19-10)14-5-6-17-2/h14H,4-6,13H2,1-3H3.
What are the key properties of methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate?
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate is sourced from PubChem (CID 103423447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).