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

C26H19ClN2O2S — CID 86652120

IUPAC1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(COc4ccccc4)cc3)sc12
InChIInChI=1S/C26H19ClN2O2S/c27-21-12-8-18(9-13-21)15-29-17-28-26(30)25-23(29)14-24(32-25)20-10-6-19(7-11-20)16-31-22-4-2-1-3-5-22/h1-14,17H,15-16H2
InChIKeyDXLJTBATMJFWQE-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.41
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 86652120) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID86652120
Molecular FormulaC26H19ClN2O2S
Molecular Weight458.97 g/mol
Exact Mass458.09
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(COc4ccccc4)cc3)sc12
InChIInChI=1S/C26H19ClN2O2S/c27-21-12-8-18(9-13-21)15-29-17-28-26(30)25-23(29)14-24(32-25)20-10-6-19(7-11-20)16-31-22-4-2-1-3-5-22/h1-14,17H,15-16H2
InChIKeyDXLJTBATMJFWQE-UHFFFAOYSA-N
XLogP6.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-(4-phenoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 51348422
6-[4-(benzylamino)phenyl]-1-[(4-chlorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 58194950
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
1-[(4-chlorophenyl)methyl]-3-(4-phenylmethoxyphenyl)pyrrole
CID 141148615
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
4-[3-[[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]phenoxy]piperidine-1-carboxylic acid
CID 68712260
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
3-(2-phenoxyethyl)-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 51111918
6-(4-chlorophenyl)-3-[[3-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 24786073
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
6-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 102232676
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 86652120) is 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is O=c1ncn(Cc2ccc(Cl)cc2)c2cc(-c3ccc(COc4ccccc4)cc3)sc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DXLJTBATMJFWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c27-21-12-8-18(9-13-21)15-29-17-28-26(30)25-23(29)14-24(32-25)20-10-6-19(7-11-20)16-31-22-4-2-1-3-5-22/h1-14,17H,15-16H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
1-[(4-chlorophenyl)methyl]-6-[4-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 458.97 g/mol, XLogP of 6.41, 6 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-(phenoxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 86652120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).