methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate

C13H18N4O2S — CID 103509921

IUPACmethyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCc2cn[nH]c2C)cc1N
InChIInChI=1S/C13H18N4O2S/c1-8-9(7-16-17-8)4-3-5-15-11-6-10(14)12(20-11)13(18)19-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyLYJHCEPBFHGSPF-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.19
Rot. Bonds6

About methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate

methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate (PubChem CID 103509921) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
PubChem CID103509921
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCc2cn[nH]c2C)cc1N
InChIInChI=1S/C13H18N4O2S/c1-8-9(7-16-17-8)4-3-5-15-11-6-10(14)12(20-11)13(18)19-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyLYJHCEPBFHGSPF-UHFFFAOYSA-N
XLogP2.19
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxamide
CID 103509920
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
CID 106045002
2-amino-5-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 62039591
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80571471
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 106044826
ethyl 3-amino-5-[3-(diethylamino)propylamino]thiophene-2-carboxylate
CID 103425959
3-amino-5-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 81094396
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
methyl 3-amino-5-[2-(2-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425708
4-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide
CID 79465562

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate (CID 103509921) is methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCCCc2cn[nH]c2C)cc1N.
What is the InChIKey of methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate?
The InChIKey is LYJHCEPBFHGSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-8-9(7-16-17-8)4-3-5-15-11-6-10(14)12(20-11)13(18)19-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103509921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).