N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C20H15F2N3O2S2 — CID 17458107

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O2S2/c1-11(13-5-4-12(21)7-15(13)22)24-17(26)8-25-10-23-19-18(20(25)27)14(9-29-19)16-3-2-6-28-16/h2-7,9-11H,8H2,1H3,(H,24,26)
InChIKeyKOWPRBXYEKJHIO-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.34
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 17458107) has the molecular formula C20H15F2N3O2S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID17458107
Molecular FormulaC20H15F2N3O2S2
Molecular Weight431.49 g/mol
Exact Mass431.06
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O2S2/c1-11(13-5-4-12(21)7-15(13)22)24-17(26)8-25-10-23-19-18(20(25)27)14(9-29-19)16-3-2-6-28-16/h2-7,9-11H,8H2,1H3,(H,24,26)
InChIKeyKOWPRBXYEKJHIO-UHFFFAOYSA-N
XLogP4.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17455120
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119605497
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828
N-[(2S)-butan-2-yl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7629298
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 52719526
N-[2,6-di(propan-2-yl)phenyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26675629
N-(3-ethylpent-1-yn-3-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18165924
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylpropyl)acetamide
CID 7732058

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 17458107) is N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is CC(NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is KOWPRBXYEKJHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2S2/c1-11(13-5-4-12(21)7-15(13)22)24-17(26)8-25-10-23-19-18(20(25)27)14(9-29-19)16-3-2-6-28-16/h2-7,9-11H,8H2,1H3,(H,24,26).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 431.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 17458107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).