methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate

C13H20N2O3S — CID 103420356

IUPACmethyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
SMILESCCCCN(C)c1sc(C(C)=O)c(N)c1C(=O)OC
InChIInChI=1S/C13H20N2O3S/c1-5-6-7-15(3)12-9(13(17)18-4)10(14)11(19-12)8(2)16/h5-7,14H2,1-4H3
InChIKeyROKHQKJYCWILLS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.56
Rot. Bonds6

About methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate (PubChem CID 103420356) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
PubChem CID103420356
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
SMILESCCCCN(C)c1sc(C(C)=O)c(N)c1C(=O)OC
InChIInChI=1S/C13H20N2O3S/c1-5-6-7-15(3)12-9(13(17)18-4)10(14)11(19-12)8(2)16/h5-7,14H2,1-4H3
InChIKeyROKHQKJYCWILLS-UHFFFAOYSA-N
XLogP2.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
CID 103420391
1-[3-amino-5-[butyl(methyl)amino]-4-cyclopropylthiophen-2-yl]ethanone
CID 103420397
5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile
CID 103420406
methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103422230
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
ethyl 4-amino-5-(ethylcarbamoyl)-2-[methyl(propyl)amino]thiophene-3-carboxylate
CID 103421293
2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
CID 103420166
3-amino-5-[butyl(methyl)amino]-4-methoxy-N-propylthiophene-2-carboxamide
CID 103420443
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
ethyl 5-acetyl-4-amino-2-[ethyl(propyl)amino]thiophene-3-carboxylate
CID 103421006
ethyl 4-amino-2-[methyl(propyl)amino]-5-propanoylthiophene-3-carboxylate
CID 103421370
methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate
CID 103509440

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate (CID 103420356) is methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate is CCCCN(C)c1sc(C(C)=O)c(N)c1C(=O)OC.
What is the InChIKey of methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate?
The InChIKey is ROKHQKJYCWILLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-5-6-7-15(3)12-9(13(17)18-4)10(14)11(19-12)8(2)16/h5-7,14H2,1-4H3.
What are the key properties of methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103420356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).