[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C24H20Cl2N4O2S — CID 112814460

IUPAC[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C24H20Cl2N4O2S/c25-17-6-5-16(20(26)13-17)14-32-21-4-2-1-3-18(21)24(31)30-10-8-29(9-11-30)22-19-7-12-33-23(19)28-15-27-22/h1-7,12-13,15H,8-11,14H2
InChIKeyVWTDNPRIQPPTAD-UHFFFAOYSA-N
MW499.42 g/mol
LogP5.54
Rot. Bonds5

About [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814460) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814460
Molecular FormulaC24H20Cl2N4O2S
Molecular Weight499.42 g/mol
Exact Mass498.07
IUPAC Name[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C24H20Cl2N4O2S/c25-17-6-5-16(20(26)13-17)14-32-21-4-2-1-3-18(21)24(31)30-10-8-29(9-11-30)22-19-7-12-33-23(19)28-15-27-22/h1-7,12-13,15H,8-11,14H2
InChIKeyVWTDNPRIQPPTAD-UHFFFAOYSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
(4-aminopiperidin-1-yl)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 119374451
4-[2-[(2,4-dichlorophenyl)methoxy]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38724959
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60590462
2-[4-[2-[(2,4-dichlorophenyl)methoxy]benzoyl]piperazin-1-yl]-N-methylacetamide
CID 78801291
2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 112815442
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814668
(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814626
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112815437
2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 112823901

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814460) is [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is VWTDNPRIQPPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/c25-17-6-5-16(20(26)13-17)14-32-21-4-2-1-3-18(21)24(31)30-10-8-29(9-11-30)22-19-7-12-33-23(19)28-15-27-22/h1-7,12-13,15H,8-11,14H2.
What are the key properties of [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 499.42 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).