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

C21H15ClN4O2S — CID 4774035

IUPAC4-[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
SMILESClc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)o1
InChIInChI=1S/C21H15ClN4O2S/c22-14-5-1-2-6-15(14)27-10-12-8-9-16(28-12)19-24-20-18-13-4-3-7-17(13)29-21(18)23-11-26(20)25-19/h1-2,5-6,8-9,11H,3-4,7,10H2
InChIKeyTUDPLOJLHBMUBF-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.32
Rot. Bonds4

About 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

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 (PubChem CID 4774035) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4774035
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name4-[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
SMILESClc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)o1
InChIInChI=1S/C21H15ClN4O2S/c22-14-5-1-2-6-15(14)27-10-12-8-9-16(28-12)19-24-20-18-13-4-3-7-17(13)29-21(18)23-11-26(20)25-19/h1-2,5-6,8-9,11H,3-4,7,10H2
InChIKeyTUDPLOJLHBMUBF-UHFFFAOYSA-N
XLogP5.32
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccccc1OCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)o1.
What is the InChIKey of 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?
The InChIKey is TUDPLOJLHBMUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-14-5-1-2-6-15(14)27-10-12-8-9-16(28-12)19-24-20-18-13-4-3-7-17(13)29-21(18)23-11-26(20)25-19/h1-2,5-6,8-9,11H,3-4,7,10H2.
What are the key properties of 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?
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 has a molecular weight of 422.90 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4774035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).