3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C23H21ClN2O3S — CID 24562509

IUPAC3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(O)COCc4ccc(Cl)cc4)c(=O)c23)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-15-2-6-17(7-3-15)20-13-30-22-21(20)23(28)26(14-25-22)10-19(27)12-29-11-16-4-8-18(24)9-5-16/h2-9,13-14,19,27H,10-12H2,1H3
InChIKeyLCCJNVKKPXYSTL-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.66
Rot. Bonds7

About 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 24562509) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID24562509
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(O)COCc4ccc(Cl)cc4)c(=O)c23)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-15-2-6-17(7-3-15)20-13-30-22-21(20)23(28)26(14-25-22)10-19(27)12-29-11-16-4-8-18(24)9-5-16/h2-9,13-14,19,27H,10-12H2,1H3
InChIKeyLCCJNVKKPXYSTL-UHFFFAOYSA-N
XLogP4.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 24562509) is 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC(O)COCc4ccc(Cl)cc4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LCCJNVKKPXYSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-15-2-6-17(7-3-15)20-13-30-22-21(20)23(28)26(14-25-22)10-19(27)12-29-11-16-4-8-18(24)9-5-16/h2-9,13-14,19,27H,10-12H2,1H3.
What are the key properties of 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 440.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24562509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).