N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide

C21H17N3O3S — CID 1186229

IUPACN-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCOc1ccc(-c2csc3ncnc(Oc4cccc(NC(C)=O)c4)c23)cc1
InChIInChI=1S/C21H17N3O3S/c1-13(25)24-15-4-3-5-17(10-15)27-20-19-18(11-28-21(19)23-12-22-20)14-6-8-16(26-2)9-7-14/h3-12H,1-2H3,(H,24,25)
InChIKeyXYBWIUKCLRFISN-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.12
Rot. Bonds5

About N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide

N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide (PubChem CID 1186229) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide
PubChem CID1186229
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCOc1ccc(-c2csc3ncnc(Oc4cccc(NC(C)=O)c4)c23)cc1
InChIInChI=1S/C21H17N3O3S/c1-13(25)24-15-4-3-5-17(10-15)27-20-19-18(11-28-21(19)23-12-22-20)14-6-8-16(26-2)9-7-14/h3-12H,1-2H3,(H,24,25)
InChIKeyXYBWIUKCLRFISN-UHFFFAOYSA-N
XLogP5.12
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide (CID 1186229) is N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide is COc1ccc(-c2csc3ncnc(Oc4cccc(NC(C)=O)c4)c23)cc1.
What is the InChIKey of N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide?
The InChIKey is XYBWIUKCLRFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13(25)24-15-4-3-5-17(10-15)27-20-19-18(11-28-21(19)23-12-22-20)14-6-8-16(26-2)9-7-14/h3-12H,1-2H3,(H,24,25).
What are the key properties of N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide?
N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 1186229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).