2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate

C23H23N3O2S — CID 155731228

IUPAC2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate
SMILESCNc1ccc2c(c1)Sc1cc(NC)ccc1N2C(=O)OCCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-24-17-8-10-19-21(14-17)29-22-15-18(25-2)9-11-20(22)26(19)23(27)28-13-12-16-6-4-3-5-7-16/h3-11,14-15,24-25H,12-13H2,1-2H3
InChIKeyDRBWWQDVPUXJCX-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.75
Rot. Bonds5

About 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate

2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate (PubChem CID 155731228) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate
PubChem CID155731228
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate
SMILESCNc1ccc2c(c1)Sc1cc(NC)ccc1N2C(=O)OCCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-24-17-8-10-19-21(14-17)29-22-15-18(25-2)9-11-20(22)26(19)23(27)28-13-12-16-6-4-3-5-7-16/h3-11,14-15,24-25H,12-13H2,1-2H3
InChIKeyDRBWWQDVPUXJCX-UHFFFAOYSA-N
XLogP5.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155349410
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
CID 150049651
2-phenylethyl acetate
CID 7654
3-phenylpropyl 2-fluoro-5-(methylamino)benzoate
CID 85471000
4-(methylamino)-2-(2-phenylethyl)benzamide
CID 143158276
2-methylpropyl phenothiazine-10-carboxylate
CID 139765578
acetic acid;2-phenylethyl acetate
CID 174791962
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
N-(4-phenylbutan-2-yl)phenothiazine-10-carboxamide
CID 2972347
2-phenylethyl imidazole-1-carboxylate
CID 15371420
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate?
The IUPAC name of 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate (CID 155731228) is 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate.
What is the SMILES notation for 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate?
The canonical SMILES for 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate is CNc1ccc2c(c1)Sc1cc(NC)ccc1N2C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate?
The InChIKey is DRBWWQDVPUXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-24-17-8-10-19-21(14-17)29-22-15-18(25-2)9-11-20(22)26(19)23(27)28-13-12-16-6-4-3-5-7-16/h3-11,14-15,24-25H,12-13H2,1-2H3.
What are the key properties of 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate?
2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate is sourced from PubChem (CID 155731228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).