6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene

C20H15N5OS — CID 3078015

IUPAC6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
SMILESCOc1ccc(-c2nnc3n2N=Cc2cc4cc(C)ccc4nc2S3)cc1
InChIInChI=1S/C20H15N5OS/c1-12-3-8-17-14(9-12)10-15-11-21-25-18(13-4-6-16(26-2)7-5-13)23-24-20(25)27-19(15)22-17/h3-11H,1-2H3
InChIKeyHRMCRIJUIYRVJY-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.16
Rot. Bonds2

About 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene

6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene (PubChem CID 3078015) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
PubChem CID3078015
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
SMILESCOc1ccc(-c2nnc3n2N=Cc2cc4cc(C)ccc4nc2S3)cc1
InChIInChI=1S/C20H15N5OS/c1-12-3-8-17-14(9-12)10-15-11-21-25-18(13-4-6-16(26-2)7-5-13)23-24-20(25)27-19(15)22-17/h3-11H,1-2H3
InChIKeyHRMCRIJUIYRVJY-UHFFFAOYSA-N
XLogP4.16
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
The IUPAC name of 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene (CID 3078015) is 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene.
What is the SMILES notation for 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
The canonical SMILES for 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene is COc1ccc(-c2nnc3n2N=Cc2cc4cc(C)ccc4nc2S3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
The InChIKey is HRMCRIJUIYRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-12-3-8-17-14(9-12)10-15-11-21-25-18(13-4-6-16(26-2)7-5-13)23-24-20(25)27-19(15)22-17/h3-11H,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene?
6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene has a molecular weight of 373.44 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-14-methyl-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene is sourced from PubChem (CID 3078015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).