ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate

C12H16N4O4S — CID 106412840

IUPACethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2noc(C)n2)c(OC)c1N
InChIInChI=1S/C12H16N4O4S/c1-4-19-12(17)10-8(13)9(18-3)11(21-10)14-5-7-15-6(2)20-16-7/h14H,4-5,13H2,1-3H3
InChIKeyBNJYUBDGQWZXOX-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.82
Rot. Bonds6

About ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate

ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate (PubChem CID 106412840) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate
PubChem CID106412840
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Nameethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2noc(C)n2)c(OC)c1N
InChIInChI=1S/C12H16N4O4S/c1-4-19-12(17)10-8(13)9(18-3)11(21-10)14-5-7-15-6(2)20-16-7/h14H,4-5,13H2,1-3H3
InChIKeyBNJYUBDGQWZXOX-UHFFFAOYSA-N
XLogP1.82
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]propan-1-one
CID 106412810
1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]ethanone
CID 106412803
3-amino-4-methoxy-N-methyl-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]thiophene-2-carboxamide
CID 106424949
methyl 3-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106412817
3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carbonitrile
CID 114185637
ethyl 3-amino-5-(cyclopropylmethylamino)-4-methoxythiophene-2-carboxylate
CID 103424571
ethyl 5-acetyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106411446
ethyl 3-amino-4-methoxy-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424037
ethyl 3-amino-4-methoxy-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296512
ethyl 3-amino-4-methoxy-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425032
methyl 3-amino-5-[2-(dimethylamino)propylamino]-4-methoxythiophene-2-carboxylate
CID 103506972
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate (CID 106412840) is ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NCc2noc(C)n2)c(OC)c1N.
What is the InChIKey of ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate?
The InChIKey is BNJYUBDGQWZXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-4-19-12(17)10-8(13)9(18-3)11(21-10)14-5-7-15-6(2)20-16-7/h14H,4-5,13H2,1-3H3.
What are the key properties of ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate?
ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 106412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).