7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione

C19H16N2O3S — CID 13491002

IUPAC7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCOc1ccc(C2N=C3Oc4ccc(OC)cc4C=C3C(=S)N2)cc1
InChIInChI=1S/C19H16N2O3S/c1-22-13-5-3-11(4-6-13)17-20-18-15(19(25)21-17)10-12-9-14(23-2)7-8-16(12)24-18/h3-10,17H,1-2H3,(H,21,25)
InChIKeySYYAXEVJAXHJRA-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.51
Rot. Bonds3

About 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione

7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione (PubChem CID 13491002) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione
PubChem CID13491002
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCOc1ccc(C2N=C3Oc4ccc(OC)cc4C=C3C(=S)N2)cc1
InChIInChI=1S/C19H16N2O3S/c1-22-13-5-3-11(4-6-13)17-20-18-15(19(25)21-17)10-12-9-14(23-2)7-8-16(12)24-18/h3-10,17H,1-2H3,(H,21,25)
InChIKeySYYAXEVJAXHJRA-UHFFFAOYSA-N
XLogP3.51
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.51
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 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione (CID 13491002) is 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione is COc1ccc(C2N=C3Oc4ccc(OC)cc4C=C3C(=S)N2)cc1.
What is the InChIKey of 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione?
The InChIKey is SYYAXEVJAXHJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-22-13-5-3-11(4-6-13)17-20-18-15(19(25)21-17)10-12-9-14(23-2)7-8-16(12)24-18/h3-10,17H,1-2H3,(H,21,25).
What are the key properties of 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione?
7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione has a molecular weight of 352.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromeno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 13491002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).