N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine

C28H18Cl2N4OS — CID 73442386

IUPACN-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(-c2cc(CNc3nc(-c4ccccc4)nc4scc(-c5ccccc5)c34)on2)c(Cl)c1
InChIInChI=1S/C28H18Cl2N4OS/c29-19-11-12-21(23(30)13-19)24-14-20(35-34-24)15-31-27-25-22(17-7-3-1-4-8-17)16-36-28(25)33-26(32-27)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,31,32,33)
InChIKeyOYWWLIQABXUYJL-UHFFFAOYSA-N
MW529.45 g/mol
LogP8.60
Rot. Bonds6

About N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine

N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 73442386) has the molecular formula C28H18Cl2N4OS and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID73442386
Molecular FormulaC28H18Cl2N4OS
Molecular Weight529.45 g/mol
Exact Mass528.06
IUPAC NameN-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(-c2cc(CNc3nc(-c4ccccc4)nc4scc(-c5ccccc5)c34)on2)c(Cl)c1
InChIInChI=1S/C28H18Cl2N4OS/c29-19-11-12-21(23(30)13-19)24-14-20(35-34-24)15-31-27-25-22(17-7-3-1-4-8-17)16-36-28(25)33-26(32-27)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,31,32,33)
InChIKeyOYWWLIQABXUYJL-UHFFFAOYSA-N
XLogP8.60
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine (CID 73442386) is N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine is Clc1ccc(-c2cc(CNc3nc(-c4ccccc4)nc4scc(-c5ccccc5)c34)on2)c(Cl)c1.
What is the InChIKey of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OYWWLIQABXUYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N4OS/c29-19-11-12-21(23(30)13-19)24-14-20(35-34-24)15-31-27-25-22(17-7-3-1-4-8-17)16-36-28(25)33-26(32-27)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,31,32,33).
What are the key properties of N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine?
N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 529.45 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-2,5-diphenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 73442386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).