diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate

C22H22N6O4S4 — CID 136600225

IUPACdiethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate
SMILESCCOC(=O)c1sc2nc1Cc1nc(sc1C(=O)OCC)Nc1nc(cs1)C(C)(C)c1csc(n1)N2
InChIInChI=1S/C22H22N6O4S4/c1-5-31-16(29)14-10-7-11-15(17(30)32-6-2)36-21(24-11)28-19-26-13(9-34-19)22(3,4)12-8-33-18(25-12)27-20(23-10)35-14/h8-9H,5-7H2,1-4H3,(H,23,25,27)(H,24,26,28)
InChIKeyODRGZGTUAYEKGR-UHFFFAOYSA-N
MW562.72 g/mol
LogP5.58
Rot. Bonds4

About diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate

diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate (PubChem CID 136600225) has the molecular formula C22H22N6O4S4 and a molecular weight of 562.72 g/mol. Its IUPAC name is diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate.

Molecular Properties

Compound Namediethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate
PubChem CID136600225
Molecular FormulaC22H22N6O4S4
Molecular Weight562.72 g/mol
Exact Mass562.06
IUPAC Namediethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate
SMILESCCOC(=O)c1sc2nc1Cc1nc(sc1C(=O)OCC)Nc1nc(cs1)C(C)(C)c1csc(n1)N2
InChIInChI=1S/C22H22N6O4S4/c1-5-31-16(29)14-10-7-11-15(17(30)32-6-2)36-21(24-11)28-19-26-13(9-34-19)22(3,4)12-8-33-18(25-12)27-20(23-10)35-14/h8-9H,5-7H2,1-4H3,(H,23,25,27)(H,24,26,28)
InChIKeyODRGZGTUAYEKGR-UHFFFAOYSA-N
XLogP5.58
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate?
The IUPAC name of diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate (CID 136600225) is diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate.
What is the SMILES notation for diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate?
The canonical SMILES for diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate is CCOC(=O)c1sc2nc1Cc1nc(sc1C(=O)OCC)Nc1nc(cs1)C(C)(C)c1csc(n1)N2.
What is the InChIKey of diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate?
The InChIKey is ODRGZGTUAYEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S4/c1-5-31-16(29)14-10-7-11-15(17(30)32-6-2)36-21(24-11)28-19-26-13(9-34-19)22(3,4)12-8-33-18(25-12)27-20(23-10)35-14/h8-9H,5-7H2,1-4H3,(H,23,25,27)(H,24,26,28).
What are the key properties of diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate?
diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate has a molecular weight of 562.72 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxylate is sourced from PubChem (CID 136600225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).