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Metofenazate

C31H36ClN3O5S — CID 9800

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC
InChIInChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3
InChIKeyBAQLUVXNKOTTHU-UHFFFAOYSA-N
MW598.17 g/mol
LogP5.83
Rot. Bonds11

About Metofenazate

Metofenazate (PubChem CID 9800) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound NameMetofenazate
PubChem CID9800
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC
InChIInChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3
InChIKeyBAQLUVXNKOTTHU-UHFFFAOYSA-N
XLogP5.83
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Metofenazate difumarate
CID 6433198
(2-Chloro-5,5-dioxophenothiazin-10-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 53309709
Methophenazine diethanesulfonate
CID 15482
(2-Chlorophenothiazin-10-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 53309280
2-Trifluoromethyl-10-[3{4-[2-(3,4,5-trimethoxy-benzoyloxy)-ethoxy]-piperidino}-propyl]-phenothiazine
CID 21440927
Einecs 222-443-0
CID 6451561
2-(2-Phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
CID 101415856

Frequently Asked Questions

What is the IUPAC name of Metofenazate?
The IUPAC name of Metofenazate (CID 9800) is 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for Metofenazate?
The canonical SMILES for Metofenazate is COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC.
What is the InChIKey of Metofenazate?
The InChIKey is BAQLUVXNKOTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3.
What are the key properties of Metofenazate?
Metofenazate has a molecular weight of 598.17 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Metofenazate is sourced from PubChem (CID 9800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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