5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C23H20N4O3S2 — CID 71802768

IUPAC5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1c(C)cnc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccco2)c1C
InChIInChI=1S/C23H20N4O3S2/c1-13-10-25-17(14(2)19(13)29-3)12-31-23-26-18-16-7-4-8-24-21(16)32-20(18)22(28)27(23)11-15-6-5-9-30-15/h4-10H,11-12H2,1-3H3
InChIKeyADUHGGXPRTZSOY-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.96
Rot. Bonds6

About 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 71802768) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID71802768
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1c(C)cnc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccco2)c1C
InChIInChI=1S/C23H20N4O3S2/c1-13-10-25-17(14(2)19(13)29-3)12-31-23-26-18-16-7-4-8-24-21(16)32-20(18)22(28)27(23)11-15-6-5-9-30-15/h4-10H,11-12H2,1-3H3
InChIKeyADUHGGXPRTZSOY-UHFFFAOYSA-N
XLogP4.96
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 71802768) is 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1c(C)cnc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccco2)c1C.
What is the InChIKey of 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is ADUHGGXPRTZSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-13-10-25-17(14(2)19(13)29-3)12-31-23-26-18-16-7-4-8-24-21(16)32-20(18)22(28)27(23)11-15-6-5-9-30-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 464.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 71802768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).