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

C20H17BrN2O3S — CID 20882456

IUPAC2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCCOc1cccc2c1Oc1[nH]c(-c3cc(Br)ccc3OC)nc(=S)c1C2
InChIInChI=1S/C20H17BrN2O3S/c1-3-25-16-6-4-5-11-9-14-19(26-17(11)16)22-18(23-20(14)27)13-10-12(21)7-8-15(13)24-2/h4-8,10H,3,9H2,1-2H3,(H,22,23,27)
InChIKeyGPIUBAPCMZIANK-UHFFFAOYSA-N
MW445.34 g/mol
LogP5.67
Rot. Bonds4

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

2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione (PubChem CID 20882456) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
PubChem CID20882456
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCCOc1cccc2c1Oc1[nH]c(-c3cc(Br)ccc3OC)nc(=S)c1C2
InChIInChI=1S/C20H17BrN2O3S/c1-3-25-16-6-4-5-11-9-14-19(26-17(11)16)22-18(23-20(14)27)13-10-12(21)7-8-15(13)24-2/h4-8,10H,3,9H2,1-2H3,(H,22,23,27)
InChIKeyGPIUBAPCMZIANK-UHFFFAOYSA-N
XLogP5.67
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione (CID 20882456) is 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione is CCOc1cccc2c1Oc1[nH]c(-c3cc(Br)ccc3OC)nc(=S)c1C2.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The InChIKey is GPIUBAPCMZIANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-3-25-16-6-4-5-11-9-14-19(26-17(11)16)22-18(23-20(14)27)13-10-12(21)7-8-15(13)24-2/h4-8,10H,3,9H2,1-2H3,(H,22,23,27).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione has a molecular weight of 445.34 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-9-ethoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 20882456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).