14-methoxy-6-phenyl-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

C19H13N5OS — CID 3078018

IUPAC14-methoxy-6-phenyl-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
SMILESCOc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccccc1)S3
InChIInChI=1S/C19H13N5OS/c1-25-15-7-8-16-13(10-15)9-14-11-20-24-17(12-5-3-2-4-6-12)22-23-19(24)26-18(14)21-16/h2-11H,1H3
InChIKeyHDTIPLSRLKTLHZ-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.85
Rot. Bonds2

About 14-methoxy-6-phenyl-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

14-methoxy-6-phenyl-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 3078018) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 14-methoxy-6-phenyl-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 Name14-methoxy-6-phenyl-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 CID3078018
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name14-methoxy-6-phenyl-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
SMILESCOc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccccc1)S3
InChIInChI=1S/C19H13N5OS/c1-25-15-7-8-16-13(10-15)9-14-11-20-24-17(12-5-3-2-4-6-12)22-23-19(24)26-18(14)21-16/h2-11H,1H3
InChIKeyHDTIPLSRLKTLHZ-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 14-methoxy-6-phenyl-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 14-methoxy-6-phenyl-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 14-methoxy-6-phenyl-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 3078018) is 14-methoxy-6-phenyl-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 14-methoxy-6-phenyl-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 14-methoxy-6-phenyl-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 COc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccccc1)S3.
What is the InChIKey of 14-methoxy-6-phenyl-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 HDTIPLSRLKTLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c1-25-15-7-8-16-13(10-15)9-14-11-20-24-17(12-5-3-2-4-6-12)22-23-19(24)26-18(14)21-16/h2-11H,1H3.
What are the key properties of 14-methoxy-6-phenyl-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?
14-methoxy-6-phenyl-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 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 14-methoxy-6-phenyl-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 3078018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).