15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

C24H22N4O3S — CID 19573407

IUPAC15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESCOc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)o1
InChIInChI=1S/C24H22N4O3S/c1-29-17-8-5-6-9-18(17)30-13-15-11-12-19(31-15)22-26-23-21-16-7-3-2-4-10-20(16)32-24(21)25-14-28(23)27-22/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3
InChIKeyURCTVIQJDQMTRH-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.46
Rot. Bonds5

About 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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 19573407) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
PubChem CID19573407
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESCOc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)o1
InChIInChI=1S/C24H22N4O3S/c1-29-17-8-5-6-9-18(17)30-13-15-11-12-19(31-15)22-26-23-21-16-7-3-2-4-10-20(16)32-24(21)25-14-28(23)27-22/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3
InChIKeyURCTVIQJDQMTRH-UHFFFAOYSA-N
XLogP5.46
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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

4-[5-[(2-chlorophenoxy)methyl]furan-2-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 4774035
4-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-12-ethyl-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19583841
4-(furan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 773036
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
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
12-ethyl-11-methyl-4-[5-[(4-propylphenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19583870
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
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
13-methyl-4-(5-methylfuran-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 29112313
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4862487
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
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

Frequently Asked Questions

What is the IUPAC name of 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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-[5-[(2-methoxyphenoxy)methyl]furan-2-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 19573407) is 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is COc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)o1.
What is the InChIKey of 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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 URCTVIQJDQMTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-29-17-8-5-6-9-18(17)30-13-15-11-12-19(31-15)22-26-23-21-16-7-3-2-4-10-20(16)32-24(21)25-14-28(23)27-22/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3.
What are the key properties of 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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 446.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-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 19573407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).