6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene

C19H13N5OS — CID 3078011

IUPAC6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
SMILESCOc1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2S3)cc1
InChIInChI=1S/C19H13N5OS/c1-25-15-8-6-12(7-9-15)17-22-23-19-24(17)20-11-14-10-13-4-2-3-5-16(13)21-18(14)26-19/h2-11H,1H3
InChIKeyYZYOZJVEBJUMGP-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.85
Rot. Bonds2

About 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene

6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene (PubChem CID 3078011) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
PubChem CID3078011
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
SMILESCOc1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2S3)cc1
InChIInChI=1S/C19H13N5OS/c1-25-15-8-6-12(7-9-15)17-22-23-19-24(17)20-11-14-10-13-4-2-3-5-16(13)21-18(14)26-19/h2-11H,1H3
InChIKeyYZYOZJVEBJUMGP-UHFFFAOYSA-N
XLogP3.85
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The IUPAC name of 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene (CID 3078011) is 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The canonical SMILES for 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene is COc1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2S3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
The InChIKey is YZYOZJVEBJUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c1-25-15-8-6-12(7-9-15)17-22-23-19-24(17)20-11-14-10-13-4-2-3-5-16(13)21-18(14)26-19/h2-11H,1H3.
What are the key properties of 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene?
6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene has a molecular weight of 359.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 3078011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).