(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C19H21N3O3S — CID 92716933

IUPAC(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCC[C@@H]1Nc2c(sc3nc(C)cc(COC)c23)C(=O)N1Cc1ccco1
InChIInChI=1S/C19H21N3O3S/c1-4-14-21-16-15-12(10-24-3)8-11(2)20-18(15)26-17(16)19(23)22(14)9-13-6-5-7-25-13/h5-8,14,21H,4,9-10H2,1-3H3/t14-/m1/s1
InChIKeyXUFDFHIVGUYKCJ-CQSZACIVSA-N
MW371.46 g/mol
LogP4.15
Rot. Bonds5

About (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 92716933) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID92716933
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCC[C@@H]1Nc2c(sc3nc(C)cc(COC)c23)C(=O)N1Cc1ccco1
InChIInChI=1S/C19H21N3O3S/c1-4-14-21-16-15-12(10-24-3)8-11(2)20-18(15)26-17(16)19(23)22(14)9-13-6-5-7-25-13/h5-8,14,21H,4,9-10H2,1-3H3/t14-/m1/s1
InChIKeyXUFDFHIVGUYKCJ-CQSZACIVSA-N
XLogP4.15
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 92716933) is (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is CC[C@@H]1Nc2c(sc3nc(C)cc(COC)c23)C(=O)N1Cc1ccco1.
What is the InChIKey of (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is XUFDFHIVGUYKCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-14-21-16-15-12(10-24-3)8-11(2)20-18(15)26-17(16)19(23)22(14)9-13-6-5-7-25-13/h5-8,14,21H,4,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 371.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 92716933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).