15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

C20H20N4OS — CID 1149370

IUPAC15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESCc1ccc(OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1
InChIInChI=1S/C20H20N4OS/c1-13-7-9-14(10-8-13)25-11-17-22-19-18-15-5-3-2-4-6-16(15)26-20(18)21-12-24(19)23-17/h7-10,12H,2-6,11H2,1H3
InChIKeyBNWKGUQTXOSWFR-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.50
Rot. Bonds3

About 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene (PubChem CID 1149370) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene.

Molecular Properties

Compound Name15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
PubChem CID1149370
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESCc1ccc(OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1
InChIInChI=1S/C20H20N4OS/c1-13-7-9-14(10-8-13)25-11-17-22-19-18-15-5-3-2-4-6-16(15)26-20(18)21-12-24(19)23-17/h7-10,12H,2-6,11H2,1H3
InChIKeyBNWKGUQTXOSWFR-UHFFFAOYSA-N
XLogP4.50
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene with MolForge

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Related Compounds

15-[(4-chlorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2900113
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
(13R)-13-tert-butyl-4-[(4-methylphenoxy)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 2002516
15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573421
(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine
CID 6222024
15-[(2-nitrophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573399
13-ethyl-4-[(4-fluorophenoxy)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 19571564
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774013
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-4-yl)acetonitrile
CID 10538938
4-[(2,6-dimethylphenoxy)methyl]-13-propan-2-yl-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 4895644
4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 5306537

Frequently Asked Questions

What is the IUPAC name of 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The IUPAC name of 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene (CID 1149370) is 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene.
What is the SMILES notation for 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The canonical SMILES for 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is Cc1ccc(OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1.
What is the InChIKey of 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The InChIKey is BNWKGUQTXOSWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13-7-9-14(10-8-13)25-11-17-22-19-18-15-5-3-2-4-6-16(15)26-20(18)21-12-24(19)23-17/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene has a molecular weight of 364.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is sourced from PubChem (CID 1149370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).