ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate

C18H25BrN6O2S — CID 165393322

IUPACethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CN=C(/C=C\N)C2NS
InChIInChI=1S/C18H25BrN6O2S/c1-3-27-17(26)13-16(22-11(2)15(19)23-13)25-8-5-18(6-9-25)10-21-12(4-7-20)14(18)24-28/h4,7,14,24,28H,3,5-6,8-10,20H2,1-2H3/b7-4-
InChIKeyPGLPLSIDMLOZHA-DAXSKMNVSA-N
MW469.41 g/mol
LogP2.04
Rot. Bonds5

About ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate

ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate (PubChem CID 165393322) has the molecular formula C18H25BrN6O2S and a molecular weight of 469.41 g/mol. Its IUPAC name is ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
PubChem CID165393322
Molecular FormulaC18H25BrN6O2S
Molecular Weight469.41 g/mol
Exact Mass468.09
IUPAC Nameethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CN=C(/C=C\N)C2NS
InChIInChI=1S/C18H25BrN6O2S/c1-3-27-17(26)13-16(22-11(2)15(19)23-13)25-8-5-18(6-9-25)10-21-12(4-7-20)14(18)24-28/h4,7,14,24,28H,3,5-6,8-10,20H2,1-2H3/b7-4-
InChIKeyPGLPLSIDMLOZHA-DAXSKMNVSA-N
XLogP2.04
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
CID 134183285
Ethyl 3-(4-amino-4-methylpiperidin-1-yl)-6-bromo-5-methylpyrazine-2-carboxylate
CID 156701796
Ethyl 6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate;methanamine
CID 164540399
ethyl 3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate
CID 164540400
Ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate
CID 164540410
ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate;2-methylpropane
CID 165393321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate (CID 165393322) is ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CN=C(/C=C\N)C2NS.
What is the InChIKey of ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate?
The InChIKey is PGLPLSIDMLOZHA-DAXSKMNVSA-N. The full InChI is InChI=1S/C18H25BrN6O2S/c1-3-27-17(26)13-16(22-11(2)15(19)23-13)25-8-5-18(6-9-25)10-21-12(4-7-20)14(18)24-28/h4,7,14,24,28H,3,5-6,8-10,20H2,1-2H3/b7-4-.
What are the key properties of ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate?
ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate has a molecular weight of 469.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(Z)-2-aminoethenyl]-4-(sulfanylamino)-2,8-diazaspiro[4.5]dec-2-en-8-yl]-6-bromo-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 165393322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).