5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H21N3O2S2 — CID 1420720

IUPAC5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3
InChIInChI=1S/C19H21N3O2S2/c1-4-25-19-20-17-16(14-9-10-21(2)11-15(14)26-17)18(23)22(19)12-5-7-13(24-3)8-6-12/h5-8H,4,9-11H2,1-3H3
InChIKeyVACIIAZNJJKTHE-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.56
Rot. Bonds4

About 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 1420720) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID1420720
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3
InChIInChI=1S/C19H21N3O2S2/c1-4-25-19-20-17-16(14-9-10-21(2)11-15(14)26-17)18(23)22(19)12-5-7-13(24-3)8-6-12/h5-8H,4,9-11H2,1-3H3
InChIKeyVACIIAZNJJKTHE-UHFFFAOYSA-N
XLogP3.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1420720) is 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C)C3.
What is the InChIKey of 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VACIIAZNJJKTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-4-25-19-20-17-16(14-9-10-21(2)11-15(14)26-17)18(23)22(19)12-5-7-13(24-3)8-6-12/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 387.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 1420720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).