methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate

C12H16N4O2S2 — CID 103507973

IUPACmethyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCn2cccn2)c(SC)c1N
InChIInChI=1S/C12H16N4O2S2/c1-18-12(17)10-8(13)9(19-2)11(20-10)14-5-7-16-6-3-4-15-16/h3-4,6,14H,5,7,13H2,1-2H3
InChIKeyBGNNHAUNVYTXEM-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.15
Rot. Bonds6

About methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate

methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate (PubChem CID 103507973) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
PubChem CID103507973
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Namemethyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCn2cccn2)c(SC)c1N
InChIInChI=1S/C12H16N4O2S2/c1-18-12(17)10-8(13)9(19-2)11(20-10)14-5-7-16-6-3-4-15-16/h3-4,6,14H,5,7,13H2,1-2H3
InChIKeyBGNNHAUNVYTXEM-UHFFFAOYSA-N
XLogP2.15
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103508015
5-acetyl-4-amino-2-(2-pyrazol-1-ylethylamino)thiophene-3-carboxamide
CID 103507969
1-[3-amino-4-propan-2-yloxy-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]ethanone
CID 103507970
methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106045160
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
1-[3-amino-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]propan-1-one
CID 103507976
3-amino-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxamide
CID 103507981
1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
methyl 3-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106412817
4-methyl-2-(2-pyrazol-1-ylethylamino)-1,3-thiazole-5-carboxylic acid
CID 80569708
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103426987

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate (CID 103507973) is methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate is COC(=O)c1sc(NCCn2cccn2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
The InChIKey is BGNNHAUNVYTXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-18-12(17)10-8(13)9(19-2)11(20-10)14-5-7-16-6-3-4-15-16/h3-4,6,14H,5,7,13H2,1-2H3.
What are the key properties of methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate has a molecular weight of 312.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).