9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione

C22H22N2O5S — CID 20882452

IUPAC9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCCOc1cccc2c1Oc1[nH]c(-c3ccc(OC)c(OC)c3OC)nc(=S)c1C2
InChIInChI=1S/C22H22N2O5S/c1-5-28-16-8-6-7-12-11-14-21(29-17(12)16)23-20(24-22(14)30)13-9-10-15(25-2)19(27-4)18(13)26-3/h6-10H,5,11H2,1-4H3,(H,23,24,30)
InChIKeyZRIPNNMPONIALD-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.93
Rot. Bonds6

About 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione

9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione (PubChem CID 20882452) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
PubChem CID20882452
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCCOc1cccc2c1Oc1[nH]c(-c3ccc(OC)c(OC)c3OC)nc(=S)c1C2
InChIInChI=1S/C22H22N2O5S/c1-5-28-16-8-6-7-12-11-14-21(29-17(12)16)23-20(24-22(14)30)13-9-10-15(25-2)19(27-4)18(13)26-3/h6-10H,5,11H2,1-4H3,(H,23,24,30)
InChIKeyZRIPNNMPONIALD-UHFFFAOYSA-N
XLogP4.93
TPSA74.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione (CID 20882452) is 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione is CCOc1cccc2c1Oc1[nH]c(-c3ccc(OC)c(OC)c3OC)nc(=S)c1C2.
What is the InChIKey of 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The InChIKey is ZRIPNNMPONIALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-5-28-16-8-6-7-12-11-14-21(29-17(12)16)23-20(24-22(14)30)13-9-10-15(25-2)19(27-4)18(13)26-3/h6-10H,5,11H2,1-4H3,(H,23,24,30).
What are the key properties of 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione has a molecular weight of 426.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-2-(2,3,4-trimethoxyphenyl)-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 20882452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).