sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate

C40H48Cl3N8NaO5S2 — CID 160991534

IUPACsodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate
SMILESCCO.CCOc1nc(Cl)nc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.CC[O-].Clc1nc(Cl)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.[Na+]
InChIInChI=1S/C19H21ClN4O2S.C17H16Cl2N4OS.C2H6O.C2H5O.Na/c1-2-26-17-15-14(21-19(20)23-17)13-11-5-3-4-6-12(11)16(22-18(13)27-15)24-7-9-25-10-8-24;18-14-13-12(20-17(19)21-14)11-9-3-1-2-4-10(9)15(22-16(11)25-13)23-5-7-24-8-6-23;2*1-2-3;/h2-10H2,1H3;1-8H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1
InChIKeyTURPQVHSYIBXPI-UHFFFAOYSA-N
MW914.36 g/mol
LogP4.64
Rot. Bonds4

About sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate

sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate (PubChem CID 160991534) has the molecular formula C40H48Cl3N8NaO5S2 and a molecular weight of 914.36 g/mol. Its IUPAC name is sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate.

Molecular Properties

Compound Namesodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate
PubChem CID160991534
Molecular FormulaC40H48Cl3N8NaO5S2
Molecular Weight914.36 g/mol
Exact Mass912.22
IUPAC Namesodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate
SMILESCCO.CCOc1nc(Cl)nc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.CC[O-].Clc1nc(Cl)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.[Na+]
InChIInChI=1S/C19H21ClN4O2S.C17H16Cl2N4OS.C2H6O.C2H5O.Na/c1-2-26-17-15-14(21-19(20)23-17)13-11-5-3-4-6-12(11)16(22-18(13)27-15)24-7-9-25-10-8-24;18-14-13-12(20-17(19)21-14)11-9-3-1-2-4-10(9)15(22-16(11)25-13)23-5-7-24-8-6-23;2*1-2-3;/h2-10H2,1H3;1-8H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1
InChIKeyTURPQVHSYIBXPI-UHFFFAOYSA-N
XLogP4.64
TPSA154.80 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate?
The IUPAC name of sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate (CID 160991534) is sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate.
What is the SMILES notation for sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate?
The canonical SMILES for sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate is CCO.CCOc1nc(Cl)nc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.CC[O-].Clc1nc(Cl)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.[Na+].
What is the InChIKey of sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate?
The InChIKey is TURPQVHSYIBXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S.C17H16Cl2N4OS.C2H6O.C2H5O.Na/c1-2-26-17-15-14(21-19(20)23-17)13-11-5-3-4-6-12(11)16(22-18(13)27-15)24-7-9-25-10-8-24;18-14-13-12(20-17(19)21-14)11-9-3-1-2-4-10(9)15(22-16(11)25-13)23-5-7-24-8-6-23;2*1-2-3;/h2-10H2,1H3;1-8H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1.
What are the key properties of sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate?
sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate has a molecular weight of 914.36 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(15-chloro-13-ethoxy-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;4-(13,15-dichloro-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate is sourced from PubChem (CID 160991534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).