14-methyl-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

C19H13N5S — CID 3078014

IUPAC14-methyl-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
SMILESCc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccccc1)S3
InChIInChI=1S/C19H13N5S/c1-12-7-8-16-14(9-12)10-15-11-20-24-17(13-5-3-2-4-6-13)22-23-19(24)25-18(15)21-16/h2-11H,1H3
InChIKeyNJZDHYBUYKNWHZ-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.15
Rot. Bonds1

About 14-methyl-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-methyl-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 3078014) has the molecular formula C19H13N5S and a molecular weight of 343.42 g/mol. Its IUPAC name is 14-methyl-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-methyl-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 CID3078014
Molecular FormulaC19H13N5S
Molecular Weight343.42 g/mol
Exact Mass343.09
IUPAC Name14-methyl-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
SMILESCc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccccc1)S3
InChIInChI=1S/C19H13N5S/c1-12-7-8-16-14(9-12)10-15-11-20-24-17(13-5-3-2-4-6-13)22-23-19(24)25-18(15)21-16/h2-11H,1H3
InChIKeyNJZDHYBUYKNWHZ-UHFFFAOYSA-N
XLogP4.15
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]quinoline
CID 2823552
1-[(4-allyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetone
CID 2823555
1-(2-chloro-6-methylquinolin-3-yl)-N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)methanimine
CID 6892712
2-Methyl-4-(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline
CID 972436
3,7-Dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylquinoline
CID 4176954
2-[(4-allyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetonitrile
CID 2823554
4-((1-Methyl-1H-tetrazol-5-yl)thio)-2-phenylquinazoline
CID 2566978
4-(3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-phenylquinoline
CID 1095869
4-(3-Butyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylquinoline
CID 41905062
2-Chloro-6-methyl-3-[[5-(phenylsulfanylmethyl)tetrazol-1-yl]methyl]quinoline
CID 137633607
4-[3-(3-Fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-methylquinoline
CID 17593450
Quinoline, 2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)-, hydrochloride
CID 3071023

Frequently Asked Questions

What is the IUPAC name of 14-methyl-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-methyl-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 3078014) is 14-methyl-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-methyl-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-methyl-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 Cc1ccc2nc3c(cc2c1)C=Nn1c(nnc1-c1ccccc1)S3.
What is the InChIKey of 14-methyl-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 NJZDHYBUYKNWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S/c1-12-7-8-16-14(9-12)10-15-11-20-24-17(13-5-3-2-4-6-13)22-23-19(24)25-18(15)21-16/h2-11H,1H3.
What are the key properties of 14-methyl-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-methyl-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 343.42 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-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 3078014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).