3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene

C17H15N3OS — CID 11174333

IUPAC3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
SMILESCOc1ccc(-n2ncc3c2-c2ccc(C)nc2SC3)cc1
InChIInChI=1S/C17H15N3OS/c1-11-3-8-15-16-12(10-22-17(15)19-11)9-18-20(16)13-4-6-14(21-2)7-5-13/h3-9H,10H2,1-2H3
InChIKeyRXBVNCSPNFRJGO-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.86
Rot. Bonds2

About 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene

3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene (PubChem CID 11174333) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
PubChem CID11174333
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
SMILESCOc1ccc(-n2ncc3c2-c2ccc(C)nc2SC3)cc1
InChIInChI=1S/C17H15N3OS/c1-11-3-8-15-16-12(10-22-17(15)19-11)9-18-20(16)13-4-6-14(21-2)7-5-13/h3-9H,10H2,1-2H3
InChIKeyRXBVNCSPNFRJGO-UHFFFAOYSA-N
XLogP3.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene
CID 11186084
7-methoxy-1-phenyl-4,5-dihydrobenzo[g]indazole
CID 11425868
1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 83886668
6-amino-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 141413691
3-(4-methoxyphenyl)-5-methyltriazolo[4,5-b]pyridine
CID 89432212
1-(4-methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10273395
2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]propan-2-ol
CID 82527913
2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanol
CID 105490895
2-[5-methoxy-1-(4-methoxyphenyl)pyrazol-4-yl]ethanol
CID 115069112
2-[5-methoxy-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 115069138
5-ethyl-1-(4-methoxyphenyl)pyrazol-4-amine
CID 66441037
5-(4-methoxyphenyl)-1-phenyl-4-phenylselanylpyrazole
CID 132837815

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
The IUPAC name of 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene (CID 11174333) is 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene.
What is the SMILES notation for 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
The canonical SMILES for 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene is COc1ccc(-n2ncc3c2-c2ccc(C)nc2SC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
The InChIKey is RXBVNCSPNFRJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-11-3-8-15-16-12(10-22-17(15)19-11)9-18-20(16)13-4-6-14(21-2)7-5-13/h3-9H,10H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene?
3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene has a molecular weight of 309.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-11-methyl-8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene is sourced from PubChem (CID 11174333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).