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

C18H14N2O3S — CID 2137020

IUPAC2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCOc1cccc2c1Oc1[nH]c(-c3cccc(O)c3)nc(=S)c1C2
InChIInChI=1S/C18H14N2O3S/c1-22-14-7-3-4-10-9-13-17(23-15(10)14)19-16(20-18(13)24)11-5-2-6-12(21)8-11/h2-8,21H,9H2,1H3,(H,19,20,24)
InChIKeyYXRJBTOIWJBDIL-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.22
Rot. Bonds2

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

2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione (PubChem CID 2137020) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
PubChem CID2137020
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCOc1cccc2c1Oc1[nH]c(-c3cccc(O)c3)nc(=S)c1C2
InChIInChI=1S/C18H14N2O3S/c1-22-14-7-3-4-10-9-13-17(23-15(10)14)19-16(20-18(13)24)11-5-2-6-12(21)8-11/h2-8,21H,9H2,1H3,(H,19,20,24)
InChIKeyYXRJBTOIWJBDIL-UHFFFAOYSA-N
XLogP4.22
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
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-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione (CID 2137020) is 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione is COc1cccc2c1Oc1[nH]c(-c3cccc(O)c3)nc(=S)c1C2.
What is the InChIKey of 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The InChIKey is YXRJBTOIWJBDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-22-14-7-3-4-10-9-13-17(23-15(10)14)19-16(20-18(13)24)11-5-2-6-12(21)8-11/h2-8,21H,9H2,1H3,(H,19,20,24).
What are the key properties of 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione?
2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione has a molecular weight of 338.39 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-9-methoxy-1,5-dihydrochromeno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2137020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).