3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

C23H21ClN2O4S — CID 46515515

IUPAC3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(CC(O)COCc4ccccc4Cl)c(=O)c3s2)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-29-18-8-6-15(7-9-18)21-10-20-22(31-21)23(28)26(14-25-20)11-17(27)13-30-12-16-4-2-3-5-19(16)24/h2-10,14,17,27H,11-13H2,1H3
InChIKeyINEWXQYLEDXXPQ-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.36
Rot. Bonds8

About 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 46515515) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID46515515
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(CC(O)COCc4ccccc4Cl)c(=O)c3s2)cc1
InChIInChI=1S/C23H21ClN2O4S/c1-29-18-8-6-15(7-9-18)21-10-20-22(31-21)23(28)26(14-25-20)11-17(27)13-30-12-16-4-2-3-5-19(16)24/h2-10,14,17,27H,11-13H2,1H3
InChIKeyINEWXQYLEDXXPQ-UHFFFAOYSA-N
XLogP4.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 46515515) is 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(CC(O)COCc4ccccc4Cl)c(=O)c3s2)cc1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is INEWXQYLEDXXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-29-18-8-6-15(7-9-18)21-10-20-22(31-21)23(28)26(14-25-20)11-17(27)13-30-12-16-4-2-3-5-19(16)24/h2-10,14,17,27H,11-13H2,1H3.
What are the key properties of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 456.95 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46515515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).