methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate

C13H18N2O3S — CID 103427566

IUPACmethyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)C2CC2)sc(C(C)=O)c1N
InChIInChI=1S/C13H18N2O3S/c1-6(8-4-5-8)15-12-9(13(17)18-3)10(14)11(19-12)7(2)16/h6,8,15H,4-5,14H2,1-3H3
InChIKeyGMDPIMBPAVSYLJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.53
Rot. Bonds5

About methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate (PubChem CID 103427566) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate
PubChem CID103427566
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)C2CC2)sc(C(C)=O)c1N
InChIInChI=1S/C13H18N2O3S/c1-6(8-4-5-8)15-12-9(13(17)18-3)10(14)11(19-12)7(2)16/h6,8,15H,4-5,14H2,1-3H3
InChIKeyGMDPIMBPAVSYLJ-UHFFFAOYSA-N
XLogP2.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-amino-5-(1-cyclopropylethylamino)thiophene-2,4-dicarboxylate
CID 103427567
methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate
CID 103508542
methyl 3-amino-4-carbamoyl-5-(1-cyclopropylethylamino)thiophene-2-carboxylate
CID 103427604
methyl 5-acetyl-4-amino-2-[(4-methylcyclohexyl)amino]thiophene-3-carboxylate
CID 103426561
methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate
CID 103424711
methyl 3-amino-4-carbamoyl-5-(dicyclopropylmethylamino)thiophene-2-carboxylate
CID 103508521
ethyl 3-amino-4-cyclopropyl-5-(1-cyclopropylethylamino)thiophene-2-carboxylate
CID 103427575
3-amino-5-(1-cyclopropylethylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103427603
dimethyl 3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxylate
CID 103423919
[3-amino-4-cyclopropyl-5-(1-cyclopropylethylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103427588
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(methylamino)thiophene-3-carboxylate
CID 103424181

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate (CID 103427566) is methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(C)C2CC2)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate?
The InChIKey is GMDPIMBPAVSYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-6(8-4-5-8)15-12-9(13(17)18-3)10(14)11(19-12)7(2)16/h6,8,15H,4-5,14H2,1-3H3.
What are the key properties of methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103427566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).