2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

C31H36ClN3O5S — CID 9800

💊View drug profile → metofenazate
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 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate (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 Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
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

Analyze 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

Metofenazate difumarate
CID 6433198
(2-Chloro-5,5-dioxophenothiazin-10-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 53309709
2-{4-[3-(3-Chloro-10h-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate
CID 193285
Methophenazine diethanesulfonate
CID 15482
1-Piperazineethanol, 4-(1-(2-chloro-10-phenothiazinyl)-2-propyl)-, 3,4,5-trimethoxybenzoate
CID 198929
(2-Chlorophenothiazin-10-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 53309280
2-(4-(3-(10H-Phenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate
CID 164766
2-Trifluoromethyl-10-[3{4-[2-(3,4,5-trimethoxy-benzoyloxy)-ethoxy]-piperidino}-propyl]-phenothiazine
CID 21440927
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;7-methoxy-2-(3-methoxyphenyl)chromen-4-one
CID 117591595
Einecs 222-443-0
CID 6451561
2-Phenothiazin-10-ylethyl 3,4,5-trimethoxybenzoate
CID 85975436
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 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate (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 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
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 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate 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 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 9800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).