tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate

C26H29N5O5S — CID 70302274

IUPACtert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate
SMILESC=C(NCc1ccc2c(c1)NC(=O)CO2)c1nc2sc3c(c2c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C26H29N5O5S/c1-14(27-12-15-5-6-18-17(11-15)28-20(32)13-35-18)22-29-23(33)21-16-7-9-31(25(34)36-26(2,3)4)10-8-19(16)37-24(21)30-22/h5-6,11,27H,1,7-10,12-13H2,2-4H3,(H,28,32)(H,29,30,33)
InChIKeyYMBNOCHRIPARIA-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate

tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate (PubChem CID 70302274) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate
PubChem CID70302274
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Nametert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate
SMILESC=C(NCc1ccc2c(c1)NC(=O)CO2)c1nc2sc3c(c2c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C26H29N5O5S/c1-14(27-12-15-5-6-18-17(11-15)28-20(32)13-35-18)22-29-23(33)21-16-7-9-31(25(34)36-26(2,3)4)10-8-19(16)37-24(21)30-22/h5-6,11,27H,1,7-10,12-13H2,2-4H3,(H,28,32)(H,29,30,33)
InChIKeyYMBNOCHRIPARIA-UHFFFAOYSA-N
XLogP3.41
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate?
The IUPAC name of tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate (CID 70302274) is tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate is C=C(NCc1ccc2c(c1)NC(=O)CO2)c1nc2sc3c(c2c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate?
The InChIKey is YMBNOCHRIPARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-14(27-12-15-5-6-18-17(11-15)28-20(32)13-35-18)22-29-23(33)21-16-7-9-31(25(34)36-26(2,3)4)10-8-19(16)37-24(21)30-22/h5-6,11,27H,1,7-10,12-13H2,2-4H3,(H,28,32)(H,29,30,33).
What are the key properties of tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate?
tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate has a molecular weight of 523.62 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate is sourced from PubChem (CID 70302274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).