ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate

C18H16N4O3S2 — CID 7418122

IUPACethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2C)o1
InChIInChI=1S/C18H16N4O3S2/c1-3-24-17(23)14-13(12(8-19)15(20)27-14)9-26-18-22-21-16(25-18)11-7-5-4-6-10(11)2/h4-7H,3,9,20H2,1-2H3
InChIKeyMHFAMLLVVNXAJJ-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.03
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 7418122) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID7418122
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Nameethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2C)o1
InChIInChI=1S/C18H16N4O3S2/c1-3-24-17(23)14-13(12(8-19)15(20)27-14)9-26-18-22-21-16(25-18)11-7-5-4-6-10(11)2/h4-7H,3,9,20H2,1-2H3
InChIKeyMHFAMLLVVNXAJJ-UHFFFAOYSA-N
XLogP4.03
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Related Compounds

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CID 16538815
ethyl 5-amino-4-cyano-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 7418122) is ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2C)o1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is MHFAMLLVVNXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-3-24-17(23)14-13(12(8-19)15(20)27-14)9-26-18-22-21-16(25-18)11-7-5-4-6-10(11)2/h4-7H,3,9,20H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7418122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).