[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C19H22BrN3O5S — CID 47094422

IUPAC[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESC=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C19H22BrN3O5S/c1-2-9-22(10-13-5-6-14(20)29-13)15(24)12-28-16(25)11-23-17(26)19(21-18(23)27)7-3-4-8-19/h2,5-6H,1,3-4,7-12H2,(H,21,27)
InChIKeyORBZGEZCRUULMB-UHFFFAOYSA-N
MW484.37 g/mol
LogP2.43
Rot. Bonds8

About [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 47094422) has the molecular formula C19H22BrN3O5S and a molecular weight of 484.37 g/mol. Its IUPAC name is [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID47094422
Molecular FormulaC19H22BrN3O5S
Molecular Weight484.37 g/mol
Exact Mass483.05
IUPAC Name[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESC=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C19H22BrN3O5S/c1-2-9-22(10-13-5-6-14(20)29-13)15(24)12-28-16(25)11-23-17(26)19(21-18(23)27)7-3-4-8-19/h2,5-6H,1,3-4,7-12H2,(H,21,27)
InChIKeyORBZGEZCRUULMB-UHFFFAOYSA-N
XLogP2.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 47094422) is [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is ORBZGEZCRUULMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S/c1-2-9-22(10-13-5-6-14(20)29-13)15(24)12-28-16(25)11-23-17(26)19(21-18(23)27)7-3-4-8-19/h2,5-6H,1,3-4,7-12H2,(H,21,27).
What are the key properties of [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 484.37 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 47094422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).