4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H18N4O2S — CID 19573304

IUPAC4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1cccc(OCc2nc3c4c(-c5ccccc5)c(C)sc4ncn3n2)c1
InChIInChI=1S/C22H18N4O2S/c1-14-19(15-7-4-3-5-8-15)20-21-24-18(25-26(21)13-23-22(20)29-14)12-28-17-10-6-9-16(11-17)27-2/h3-11,13H,12H2,1-2H3
InChIKeyYJONOULLNDBJQR-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.90
Rot. Bonds5

About 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573304) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573304
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1cccc(OCc2nc3c4c(-c5ccccc5)c(C)sc4ncn3n2)c1
InChIInChI=1S/C22H18N4O2S/c1-14-19(15-7-4-3-5-8-15)20-21-24-18(25-26(21)13-23-22(20)29-14)12-28-17-10-6-9-16(11-17)27-2/h3-11,13H,12H2,1-2H3
InChIKeyYJONOULLNDBJQR-UHFFFAOYSA-N
XLogP4.90
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-[(3-methoxyphenoxy)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663418
2-[5-(3-methoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39159315
12-ethyl-11-methyl-4-[(2-nitrophenoxy)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573373
13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)methyl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589802
12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-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 1249845
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
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
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
4-[(16R)-4-[(4-methoxyphenoxy)methyl]-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-16-yl]-N,N-dimethylaniline
CID 98230676
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
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
5-(3-methoxyphenyl)-6-methyl-2-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868102

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573304) is 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1cccc(OCc2nc3c4c(-c5ccccc5)c(C)sc4ncn3n2)c1.
What is the InChIKey of 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YJONOULLNDBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14-19(15-7-4-3-5-8-15)20-21-24-18(25-26(21)13-23-22(20)29-14)12-28-17-10-6-9-16(11-17)27-2/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 402.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenoxy)methyl]-11-methyl-12-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).