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

C22H35BrN6O2S — CID 165393321

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;2-methylpropane

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 (PubChem CID 165393321) has the molecular formula C22H35BrN6O2S and a molecular weight of 527.53 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;2-methylpropane.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165393321
• Molecular Formula: C22H35BrN6O2S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 526.17
• IUPAC Name: 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
• SMILES: CC(C)C.CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)CN=C(/C=C\N)C2NS
• InChI: InChI=1S/C18H25BrN6O2S.C4H10/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;1-4(2)3/h4,7,14,24,28H,3,5-6,8-10,20H2,1-2H3;4H,1-3H3/b7-4-
• InChIKey: VYYFYRAJSNIJLU-ZULQGGHCSA-N
• XLogP: 3.70
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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;2-methylpropane?

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;2-methylpropane (CID 165393321) 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;2-methylpropane.

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;2-methylpropane?

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;2-methylpropane is CC(C)C.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;2-methylpropane?

The InChIKey is VYYFYRAJSNIJLU-ZULQGGHCSA-N. The full InChI is InChI=1S/C18H25BrN6O2S.C4H10/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;1-4(2)3/h4,7,14,24,28H,3,5-6,8-10,20H2,1-2H3;4H,1-3H3/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;2-methylpropane?

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 has a molecular weight of 527.53 g/mol, XLogP of 3.70, 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;2-methylpropane is sourced from PubChem (CID 165393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).