ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate

C13H16N4O3S — CID 103433771

IUPACethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2cn[nH]c2)sc(C(C)=O)c1N
InChIInChI=1S/C13H16N4O3S/c1-3-20-13(19)9-10(14)11(7(2)18)21-12(9)15-4-8-5-16-17-6-8/h5-6,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyIRJGOHOEZQVNIV-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.04
Rot. Bonds6

About ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate

ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate (PubChem CID 103433771) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate
PubChem CID103433771
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCc2cn[nH]c2)sc(C(C)=O)c1N
InChIInChI=1S/C13H16N4O3S/c1-3-20-13(19)9-10(14)11(7(2)18)21-12(9)15-4-8-5-16-17-6-8/h5-6,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyIRJGOHOEZQVNIV-UHFFFAOYSA-N
XLogP2.04
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507347
4-amino-5-(cyclopropanecarbonyl)-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxamide
CID 103433645
3-amino-4-propan-2-yloxy-5-(1H-pyrazol-4-ylmethylamino)thiophene-2-carboxamide
CID 103434587
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827390
5-acetyl-4-amino-2-(pyridin-4-ylmethylamino)thiophene-3-carboxamide
CID 103426726
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
3-amino-4-cyano-N-prop-2-enyl-5-(1H-pyrazol-4-ylmethylamino)thiophene-2-carboxamide
CID 103434271
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate (CID 103433771) is ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NCc2cn[nH]c2)sc(C(C)=O)c1N.
What is the InChIKey of ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate?
The InChIKey is IRJGOHOEZQVNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-20-13(19)9-10(14)11(7(2)18)21-12(9)15-4-8-5-16-17-6-8/h5-6,15H,3-4,14H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate?
ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-amino-2-(1H-pyrazol-4-ylmethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103433771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).