N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide

C22H18FN3O2S — CID 7729488

IUPACN-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C22H18FN3O2S/c1-25(11-15-5-3-2-4-6-15)19(27)12-26-14-24-21-20(22(26)28)18(13-29-21)16-7-9-17(23)10-8-16/h2-10,13-14H,11-12H2,1H3
InChIKeyFCCBXPBHNRGHPS-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.92
Rot. Bonds5

About N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide

N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 7729488) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
PubChem CID7729488
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C22H18FN3O2S/c1-25(11-15-5-3-2-4-6-15)19(27)12-26-14-24-21-20(22(26)28)18(13-29-21)16-7-9-17(23)10-8-16/h2-10,13-14H,11-12H2,1H3
InChIKeyFCCBXPBHNRGHPS-UHFFFAOYSA-N
XLogP3.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 32789194
N-[(2-fluorophenyl)methyl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 27928425
N-[1-(4-fluorophenyl)ethyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 24565020
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4809075
2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 27647186
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24515255
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 30327522
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenyl-N-prop-2-enylacetamide
CID 8573295

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide (CID 7729488) is N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is FCCBXPBHNRGHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-25(11-15-5-3-2-4-6-15)19(27)12-26-14-24-21-20(22(26)28)18(13-29-21)16-7-9-17(23)10-8-16/h2-10,13-14H,11-12H2,1H3.
What are the key properties of N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide?
N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 407.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 7729488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).