1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one

C25H17ClN2O2S — CID 51348422

IUPAC1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIInChI=1S/C25H17ClN2O2S/c26-19-10-6-17(7-11-19)15-28-16-27-25(29)24-22(28)14-23(31-24)18-8-12-21(13-9-18)30-20-4-2-1-3-5-20/h1-14,16H,15H2
InChIKeyYGLAUBIJKKYIKJ-UHFFFAOYSA-N
MW444.94 g/mol
LogP6.62
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one

1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 51348422) has the molecular formula C25H17ClN2O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID51348422
Molecular FormulaC25H17ClN2O2S
Molecular Weight444.94 g/mol
Exact Mass444.07
IUPAC Name1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIInChI=1S/C25H17ClN2O2S/c26-19-10-6-17(7-11-19)15-28-16-27-25(29)24-22(28)14-23(31-24)18-8-12-21(13-9-18)30-20-4-2-1-3-5-20/h1-14,16H,15H2
InChIKeyYGLAUBIJKKYIKJ-UHFFFAOYSA-N
XLogP6.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 86652120
6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 58194950
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid
CID 68712260
1-[[4-(3-chlorophenoxy)phenyl]methyl]-4,5-dimethylimidazole
CID 14402688
6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 24786073
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
6-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 102232676
3-(2-phenoxyethyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 51111918
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 59239866
methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 17403488

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 51348422) is 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one is O=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YGLAUBIJKKYIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2S/c26-19-10-6-17(7-11-19)15-28-16-27-25(29)24-22(28)14-23(31-24)18-8-12-21(13-9-18)30-20-4-2-1-3-5-20/h1-14,16H,15H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 444.94 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51348422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).