(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate

C25H27N5O4S — CID 55458795

IUPAC(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
SMILESCCC1(c2ccccc2)NC(=O)N(CC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)C1=O
InChIInChI=1S/C25H27N5O4S/c1-2-25(15-9-5-3-6-10-15)23(32)30(24(33)29-25)13-19(31)34-14-18-27-21(26)20-16-11-7-4-8-12-17(16)35-22(20)28-18/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,29,33)(H2,26,27,28)
InChIKeyUBKDTNZWJMJHBB-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.44
Rot. Bonds6

About (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate

(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate (PubChem CID 55458795) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
PubChem CID55458795
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
SMILESCCC1(c2ccccc2)NC(=O)N(CC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)C1=O
InChIInChI=1S/C25H27N5O4S/c1-2-25(15-9-5-3-6-10-15)23(32)30(24(33)29-25)13-19(31)34-14-18-27-21(26)20-16-11-7-4-8-12-17(16)35-22(20)28-18/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,29,33)(H2,26,27,28)
InChIKeyUBKDTNZWJMJHBB-UHFFFAOYSA-N
XLogP3.44
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate with MolForge

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Related Compounds

(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 25463788
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55459502
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557489
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696055
[4-(trifluoromethyl)phenyl]methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55445207
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 46666687
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 46658144
4-methoxybutyl 2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 95571136
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55309960
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46658019

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
The IUPAC name of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate (CID 55458795) is (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate.
What is the SMILES notation for (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
The canonical SMILES for (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate is CCC1(c2ccccc2)NC(=O)N(CC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)C1=O.
What is the InChIKey of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
The InChIKey is UBKDTNZWJMJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-2-25(15-9-5-3-6-10-15)23(32)30(24(33)29-25)13-19(31)34-14-18-27-21(26)20-16-11-7-4-8-12-17(16)35-22(20)28-18/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,29,33)(H2,26,27,28).
What are the key properties of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate has a molecular weight of 493.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate is sourced from PubChem (CID 55458795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).