diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate

C17H18N6O4S — CID 1493586

IUPACdiethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate
SMILESCCOC(=O)c1nnn2c1S[C@H]1[C@H](C(=O)OCC)N=NN1c1cc(C)ccc1-2
InChIInChI=1S/C17H18N6O4S/c1-4-26-16(24)12-14-22(20-18-12)10-7-6-9(3)8-11(10)23-15(28-14)13(19-21-23)17(25)27-5-2/h6-8,13,15H,4-5H2,1-3H3/t13-,15+/m1/s1
InChIKeyZABGJBXWZNJCRF-HIFRSBDPSA-N
MW402.44 g/mol
LogP2.30
Rot. Bonds4

About diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate

diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate (PubChem CID 1493586) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate
PubChem CID1493586
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Namediethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate
SMILESCCOC(=O)c1nnn2c1S[C@H]1[C@H](C(=O)OCC)N=NN1c1cc(C)ccc1-2
InChIInChI=1S/C17H18N6O4S/c1-4-26-16(24)12-14-22(20-18-12)10-7-6-9(3)8-11(10)23-15(28-14)13(19-21-23)17(25)27-5-2/h6-8,13,15H,4-5H2,1-3H3/t13-,15+/m1/s1
InChIKeyZABGJBXWZNJCRF-HIFRSBDPSA-N
XLogP2.30
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate?
The IUPAC name of diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate (CID 1493586) is diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate.
What is the SMILES notation for diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate?
The canonical SMILES for diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate is CCOC(=O)c1nnn2c1S[C@H]1[C@H](C(=O)OCC)N=NN1c1cc(C)ccc1-2.
What is the InChIKey of diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate?
The InChIKey is ZABGJBXWZNJCRF-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-4-26-16(24)12-14-22(20-18-12)10-7-6-9(3)8-11(10)23-15(28-14)13(19-21-23)17(25)27-5-2/h6-8,13,15H,4-5H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate?
diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate has a molecular weight of 402.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (8S,9S)-15-methyl-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,10,14,16-hexaene-5,9-dicarboxylate is sourced from PubChem (CID 1493586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).