6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin

C22H20N4OS — CID 152672691

IUPAC6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin
SMILESCOC12C=CC(=N1)C=C1C=CC(=N1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C2SC
InChIInChI=1S/C22H20N4OS/c1-27-22-10-9-19(26-22)13-17-6-5-15(24-17)11-14-3-4-16(23-14)12-18-7-8-20(25-18)21(22)28-2/h3-13,21,23,25H,1-2H3
InChIKeyVQXZHPIDTRIBLE-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.62
Rot. Bonds2

About 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin

6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin (PubChem CID 152672691) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin.

Molecular Properties

Compound Name6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin
PubChem CID152672691
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin
SMILESCOC12C=CC(=N1)C=C1C=CC(=N1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C2SC
InChIInChI=1S/C22H20N4OS/c1-27-22-10-9-19(26-22)13-17-6-5-15(24-17)11-14-3-4-16(23-14)12-18-7-8-20(25-18)21(22)28-2/h3-13,21,23,25H,1-2H3
InChIKeyVQXZHPIDTRIBLE-UHFFFAOYSA-N
XLogP2.62
TPSA65.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

23,24-dihydro-20H-porphyrin-1,20-dicarbonitrile
CID 69467576
22,24-dihydro-21H-porphyrin-2-ylidenehydrazine
CID 154020327
(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
CID 91614379
21-methyl-22,23-dihydroporphyrin-2-one
CID 174825894
21,22-dihydro-1H-porphyrin-2-one;titanium
CID 174981692
21,22-dihydro-1H-porphyrin-2-one;platinum
CID 173314359
3-methyl-21,23-dihydro-1H-porphyrin-2-one
CID 152655159
1,2,21,23-tetrahydroporphyrin
CID 66788511
1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine
CID 173111212
8,9,20-trimethoxy-22,23-dihydroporphyrin-1-ol
CID 150093925
(5Z,10Z,14Z,19Z)-1,2,21,23-tetrahydroporphyrin;hydrate
CID 141327229
mercury;21,22,23,24-tetrahydroporphyrin
CID 158242676

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin?
The IUPAC name of 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin (CID 152672691) is 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin.
What is the SMILES notation for 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin?
The canonical SMILES for 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin is COC12C=CC(=N1)C=C1C=CC(=N1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C2SC.
What is the InChIKey of 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin?
The InChIKey is VQXZHPIDTRIBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-27-22-10-9-19(26-22)13-17-6-5-15(24-17)11-14-3-4-16(23-14)12-18-7-8-20(25-18)21(22)28-2/h3-13,21,23,25H,1-2H3.
What are the key properties of 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin?
6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin has a molecular weight of 388.50 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-methylsulfanyl-21,24-dihydro-5H-porphyrin is sourced from PubChem (CID 152672691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).