5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H19N3O3S2 — CID 27374113

IUPAC5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1cccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C25H19N3O3S2/c1-31-18-10-5-9-17(13-18)20(29)15-32-25-27-21-19-11-6-12-26-23(19)33-22(21)24(30)28(25)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyCHMACCZRMPQOST-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.04
Rot. Bonds7

About 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 27374113) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID27374113
Molecular FormulaC25H19N3O3S2
Molecular Weight473.58 g/mol
Exact Mass473.09
IUPAC Name5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1cccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C25H19N3O3S2/c1-31-18-10-5-9-17(13-18)20(29)15-32-25-27-21-19-11-6-12-26-23(19)33-22(21)24(30)28(25)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyCHMACCZRMPQOST-UHFFFAOYSA-N
XLogP5.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 27374113) is 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1cccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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 CHMACCZRMPQOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S2/c1-31-18-10-5-9-17(13-18)20(29)15-32-25-27-21-19-11-6-12-26-23(19)33-22(21)24(30)28(25)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3.
What are the key properties of 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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 473.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-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 27374113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).