(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C23H23N3O5S — CID 22109197

IUPAC(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OC(C(=O)N2CCOCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C23H23N3O5S/c1-14-17-20(24-16-8-5-9-26(16)21(17)27)32-19(14)23(29)31-18(15-6-3-2-4-7-15)22(28)25-10-12-30-13-11-25/h2-4,6-7,18H,5,8-13H2,1H3
InChIKeyKYSVQLIKRQQFJA-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.47
Rot. Bonds4

About (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 22109197) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID22109197
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OC(C(=O)N2CCOCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C23H23N3O5S/c1-14-17-20(24-16-8-5-9-26(16)21(17)27)32-19(14)23(29)31-18(15-6-3-2-4-7-15)22(28)25-10-12-30-13-11-25/h2-4,6-7,18H,5,8-13H2,1H3
InChIKeyKYSVQLIKRQQFJA-UHFFFAOYSA-N
XLogP2.47
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 22109197) is (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C(=O)N2CCOCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is KYSVQLIKRQQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-14-17-20(24-16-8-5-9-26(16)21(17)27)32-19(14)23(29)31-18(15-6-3-2-4-7-15)22(28)25-10-12-30-13-11-25/h2-4,6-7,18H,5,8-13H2,1H3.
What are the key properties of (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 22109197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).