methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate

C26H28N2O3S — CID 18334608

IUPACmethyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
SMILESCOC(=O)c1cccc2c1S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-18-13-14-23-24(19(18)2)28(16-8-15-27-17-20-9-5-4-6-10-20)22-12-7-11-21(26(29)31-3)25(22)32(23)30/h4-7,9-14,27H,8,15-17H2,1-3H3
InChIKeyUIEFPPGCSLQJBC-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.89
Rot. Bonds7

About methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate

methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate (PubChem CID 18334608) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
PubChem CID18334608
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Namemethyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
SMILESCOC(=O)c1cccc2c1S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-18-13-14-23-24(19(18)2)28(16-8-15-27-17-20-9-5-4-6-10-20)22-12-7-11-21(26(29)31-3)25(22)32(23)30/h4-7,9-14,27H,8,15-17H2,1-3H3
InChIKeyUIEFPPGCSLQJBC-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate?
The IUPAC name of methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate (CID 18334608) is methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate.
What is the SMILES notation for methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate?
The canonical SMILES for methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate is COC(=O)c1cccc2c1S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1.
What is the InChIKey of methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate?
The InChIKey is UIEFPPGCSLQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-13-14-23-24(19(18)2)28(16-8-15-27-17-20-9-5-4-6-10-20)22-12-7-11-21(26(29)31-3)25(22)32(23)30/h4-7,9-14,27H,8,15-17H2,1-3H3.
What are the key properties of methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate?
methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate is sourced from PubChem (CID 18334608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).