ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate

C18H18N6O2S2 — CID 16603028

IUPACethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(-n2nc(C)cc2C)nn1
InChIInChI=1S/C18H18N6O2S2/c1-4-26-18(25)16-13(12(8-19)17(20)28-16)9-27-15-6-5-14(21-22-15)24-11(3)7-10(2)23-24/h5-7H,4,9,20H2,1-3H3
InChIKeyBPNVDHPSDKRTLK-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.26
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 16603028) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID16603028
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Nameethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(-n2nc(C)cc2C)nn1
InChIInChI=1S/C18H18N6O2S2/c1-4-26-18(25)16-13(12(8-19)17(20)28-16)9-27-15-6-5-14(21-22-15)24-11(3)7-10(2)23-24/h5-7H,4,9,20H2,1-3H3
InChIKeyBPNVDHPSDKRTLK-UHFFFAOYSA-N
XLogP3.26
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 16603028) is ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(-n2nc(C)cc2C)nn1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is BPNVDHPSDKRTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-4-26-18(25)16-13(12(8-19)17(20)28-16)9-27-15-6-5-14(21-22-15)24-11(3)7-10(2)23-24/h5-7H,4,9,20H2,1-3H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).