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

C21H17ClN4O2S — CID 19583841

IUPAC4-[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
SMILESCCc1c(C)sc2ncn3nc(-c4ccc(COc5ccccc5Cl)o4)nc3c12
InChIInChI=1S/C21H17ClN4O2S/c1-3-14-12(2)29-21-18(14)20-24-19(25-26(20)11-23-21)17-9-8-13(28-17)10-27-16-7-5-4-6-15(16)22/h4-9,11H,3,10H2,1-2H3
InChIKeyRPVCSIDSKLALHG-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.70
Rot. Bonds5

About 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

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 (PubChem CID 19583841) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID19583841
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name4-[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
SMILESCCc1c(C)sc2ncn3nc(-c4ccc(COc5ccccc5Cl)o4)nc3c12
InChIInChI=1S/C21H17ClN4O2S/c1-3-14-12(2)29-21-18(14)20-24-19(25-26(20)11-23-21)17-9-8-13(28-17)10-27-16-7-5-4-6-15(16)22/h4-9,11H,3,10H2,1-2H3
InChIKeyRPVCSIDSKLALHG-UHFFFAOYSA-N
XLogP5.70
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccccc5Cl)o4)nc3c12.
What is the InChIKey of 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?
The InChIKey is RPVCSIDSKLALHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-3-14-12(2)29-21-18(14)20-24-19(25-26(20)11-23-21)17-9-8-13(28-17)10-27-16-7-5-4-6-15(16)22/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 424.91 g/mol, XLogP of 5.70, 5 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]-12-ethyl-11-methyl-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 19583841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).