3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol

C23H20N5OS+ — CID 7644429

IUPAC3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol
SMILESOc1cccc(-c2nc3c4c5c(sc4ncn3n2)C[NH+](Cc2ccccc2)CC5)c1
InChIInChI=1S/C23H19N5OS/c29-17-8-4-7-16(11-17)21-25-22-20-18-9-10-27(12-15-5-2-1-3-6-15)13-19(18)30-23(20)24-14-28(22)26-21/h1-8,11,14,29H,9-10,12-13H2/p+1
InChIKeyCRCNRJFPVYVAFW-UHFFFAOYSA-O
MW414.51 g/mol
LogP2.85
Rot. Bonds3

About 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol

3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol (PubChem CID 7644429) has the molecular formula C23H20N5OS+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol.

Molecular Properties

Compound Name3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol
PubChem CID7644429
Molecular FormulaC23H20N5OS+
Molecular Weight414.51 g/mol
Exact Mass414.14
IUPAC Name3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol
SMILESOc1cccc(-c2nc3c4c5c(sc4ncn3n2)C[NH+](Cc2ccccc2)CC5)c1
InChIInChI=1S/C23H19N5OS/c29-17-8-4-7-16(11-17)21-25-22-20-18-9-10-27(12-15-5-2-1-3-6-15)13-19(18)30-23(20)24-14-28(22)26-21/h1-8,11,14,29H,9-10,12-13H2/p+1
InChIKeyCRCNRJFPVYVAFW-UHFFFAOYSA-O
XLogP2.85
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol with MolForge

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Related Compounds

13-benzyl-4-(furan-2-yl)-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7644105
13-benzyl-7-methyl-4-phenyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7642571
4-methyl-13-propyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7641975
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334783
13-benzyl-4-(3,4-dimethoxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417762
11-benzyl-5-[(4-fluorophenoxy)methyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 6972228
4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7641894
2-[(13R)-13-ethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]phenol
CID 136737011
11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 6958517
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2385593

Frequently Asked Questions

What is the IUPAC name of 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol?
The IUPAC name of 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol (CID 7644429) is 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol.
What is the SMILES notation for 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol?
The canonical SMILES for 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol is Oc1cccc(-c2nc3c4c5c(sc4ncn3n2)C[NH+](Cc2ccccc2)CC5)c1.
What is the InChIKey of 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol?
The InChIKey is CRCNRJFPVYVAFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N5OS/c29-17-8-4-7-16(11-17)21-25-22-20-18-9-10-27(12-15-5-2-1-3-6-15)13-19(18)30-23(20)24-14-28(22)26-21/h1-8,11,14,29H,9-10,12-13H2/p+1.
What are the key properties of 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol?
3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol has a molecular weight of 414.51 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-benzyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)phenol is sourced from PubChem (CID 7644429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).