methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate

C23H17NO2S3 — CID 122390054

IUPACmethyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate
SMILESCOC(=O)CN1c2ccc(-c3cccs3)cc2Sc2cc(-c3cccs3)ccc21
InChIInChI=1S/C23H17NO2S3/c1-26-23(25)14-24-17-8-6-15(19-4-2-10-27-19)12-21(17)29-22-13-16(7-9-18(22)24)20-5-3-11-28-20/h2-13H,14H2,1H3
InChIKeyYYRFHJXUVQIOOK-UHFFFAOYSA-N
MW435.60 g/mol
LogP6.92
Rot. Bonds4

About methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate

methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate (PubChem CID 122390054) has the molecular formula C23H17NO2S3 and a molecular weight of 435.60 g/mol. Its IUPAC name is methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate
PubChem CID122390054
Molecular FormulaC23H17NO2S3
Molecular Weight435.60 g/mol
Exact Mass435.04
IUPAC Namemethyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate
SMILESCOC(=O)CN1c2ccc(-c3cccs3)cc2Sc2cc(-c3cccs3)ccc21
InChIInChI=1S/C23H17NO2S3/c1-26-23(25)14-24-17-8-6-15(19-4-2-10-27-19)12-21(17)29-22-13-16(7-9-18(22)24)20-5-3-11-28-20/h2-13H,14H2,1H3
InChIKeyYYRFHJXUVQIOOK-UHFFFAOYSA-N
XLogP6.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.60
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[2-(2-fluorophenyl)-3-sulfanylidene-1,4-benzothiazin-4-yl]acetate
CID 13690795
10-(2-Ethylhexyl)-3,7-dithiophen-2-ylphenothiazine
CID 101810357
3,7-Bis(5-methylthiophen-2-yl)-10-octadecylphenothiazine
CID 135023422
10-(2-Ethylhexyl)-3,7-bis(4-hexylthiophen-2-yl)phenothiazine
CID 139262741
10-Hexyl-3,7-bis(3-hexylthiophene-2-yl)-10h-phenothiazine
CID 155928314
Ethyl 2-[2-(4-fluorophenyl)-3-sulfanylidene-1,4-benzothiazin-4-yl]acetate
CID 164187367
Ethyl 2-(2-phenyl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate
CID 13690783
10-Methyl-3,7-dithiophen-2-ylphenothiazine
CID 57407726
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexylphenothiazin-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 58419450
Ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate
CID 118593708
(2S)-2-(N-[4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]phenyl]anilino)propanoic acid
CID 140192036
10-Phenyl-3,7-dithiophen-2-ylphenothiazine
CID 142715732

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate?
The IUPAC name of methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate (CID 122390054) is methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate.
What is the SMILES notation for methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate?
The canonical SMILES for methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate is COC(=O)CN1c2ccc(-c3cccs3)cc2Sc2cc(-c3cccs3)ccc21.
What is the InChIKey of methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate?
The InChIKey is YYRFHJXUVQIOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S3/c1-26-23(25)14-24-17-8-6-15(19-4-2-10-27-19)12-21(17)29-22-13-16(7-9-18(22)24)20-5-3-11-28-20/h2-13H,14H2,1H3.
What are the key properties of methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate?
methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate has a molecular weight of 435.60 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,7-dithiophen-2-ylphenothiazin-10-yl)acetate is sourced from PubChem (CID 122390054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).