ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate

C13H18N2O3S — CID 103507347

IUPACethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
SMILESC=C(C)CNc1sc(C(C)=O)c(N)c1C(=O)OCC
InChIInChI=1S/C13H18N2O3S/c1-5-18-13(17)9-10(14)11(8(4)16)19-12(9)15-6-7(2)3/h15H,2,5-6,14H2,1,3-4H3
InChIKeyDARZPONGQTVNPN-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.70
Rot. Bonds6

About ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate

ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate (PubChem CID 103507347) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
PubChem CID103507347
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Nameethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
SMILESC=C(C)CNc1sc(C(C)=O)c(N)c1C(=O)OCC
InChIInChI=1S/C13H18N2O3S/c1-5-18-13(17)9-10(14)11(8(4)16)19-12(9)15-6-7(2)3/h15H,2,5-6,14H2,1,3-4H3
InChIKeyDARZPONGQTVNPN-UHFFFAOYSA-N
XLogP2.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507353
ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
CID 103507365
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate
CID 103433771
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
3-amino-2-N-methyl-5-(2-methylprop-2-enylamino)thiophene-2,4-dicarboxamide
CID 103507417
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate (CID 103507347) is ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate is C=C(C)CNc1sc(C(C)=O)c(N)c1C(=O)OCC.
What is the InChIKey of ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate?
The InChIKey is DARZPONGQTVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-5-18-13(17)9-10(14)11(8(4)16)19-12(9)15-6-7(2)3/h15H,2,5-6,14H2,1,3-4H3.
What are the key properties of ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate?
ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103507347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).