2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C26H18BrClN2O3S — CID 53268586

IUPAC2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H18BrClN2O3S/c1-32-21-12-17(11-19(27)23(21)33-14-16-9-5-6-10-20(16)28)24-29-25(31)18-13-22(34-26(18)30-24)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,29,30,31)
InChIKeyMTJXDQGOQVZSAQ-UHFFFAOYSA-N
MW553.87 g/mol
LogP7.32
Rot. Bonds6

About 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 53268586) has the molecular formula C26H18BrClN2O3S and a molecular weight of 553.87 g/mol. Its IUPAC name is 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID53268586
Molecular FormulaC26H18BrClN2O3S
Molecular Weight553.87 g/mol
Exact Mass551.99
IUPAC Name2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H18BrClN2O3S/c1-32-21-12-17(11-19(27)23(21)33-14-16-9-5-6-10-20(16)28)24-29-25(31)18-13-22(34-26(18)30-24)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,29,30,31)
InChIKeyMTJXDQGOQVZSAQ-UHFFFAOYSA-N
XLogP7.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-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

Related Compounds

2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
2-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268573
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 135402375
2-(3-hydroxyphenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268657
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886074
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 53268586) is 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MTJXDQGOQVZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClN2O3S/c1-32-21-12-17(11-19(27)23(21)33-14-16-9-5-6-10-20(16)28)24-29-25(31)18-13-22(34-26(18)30-24)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,29,30,31).
What are the key properties of 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 553.87 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53268586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).