1-[(3-methoxyphenyl)methyl]-10H-phenothiazine

C20H17NOS — CID 175692874

IUPAC1-[(3-methoxyphenyl)methyl]-10H-phenothiazine
SMILESCOc1cccc(Cc2cccc3c2Nc2ccccc2S3)c1
InChIInChI=1S/C20H17NOS/c1-22-16-8-4-6-14(13-16)12-15-7-5-11-19-20(15)21-17-9-2-3-10-18(17)23-19/h2-11,13,21H,12H2,1H3
InChIKeyCKMGKHDNCSVWLD-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.49
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine

1-[(3-methoxyphenyl)methyl]-10H-phenothiazine (PubChem CID 175692874) has the molecular formula C20H17NOS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-10H-phenothiazine
PubChem CID175692874
Molecular FormulaC20H17NOS
Molecular Weight319.43 g/mol
Exact Mass319.10
IUPAC Name1-[(3-methoxyphenyl)methyl]-10H-phenothiazine
SMILESCOc1cccc(Cc2cccc3c2Nc2ccccc2S3)c1
InChIInChI=1S/C20H17NOS/c1-22-16-8-4-6-14(13-16)12-15-7-5-11-19-20(15)21-17-9-2-3-10-18(17)23-19/h2-11,13,21H,12H2,1H3
InChIKeyCKMGKHDNCSVWLD-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481491
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-ethyl-3-methoxybenzene;hydrofluoride
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ethane;1-(3-methoxyphenyl)-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine (CID 175692874) is 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine is COc1cccc(Cc2cccc3c2Nc2ccccc2S3)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine?
The InChIKey is CKMGKHDNCSVWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS/c1-22-16-8-4-6-14(13-16)12-15-7-5-11-19-20(15)21-17-9-2-3-10-18(17)23-19/h2-11,13,21H,12H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine?
1-[(3-methoxyphenyl)methyl]-10H-phenothiazine has a molecular weight of 319.43 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-10H-phenothiazine is sourced from PubChem (CID 175692874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).