N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C17H15FN4O3S — CID 8594353

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C17H15FN4O3S/c1-21(8-14(23)20-12-4-2-11(18)3-5-12)15(24)9-22-10-19-16-13(17(22)25)6-7-26-16/h2-7,10H,8-9H2,1H3,(H,20,23)
InChIKeyHENKOTGWRKVDHZ-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.69
Rot. Bonds5

About N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8594353) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID8594353
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C17H15FN4O3S/c1-21(8-14(23)20-12-4-2-11(18)3-5-12)15(24)9-22-10-19-16-13(17(22)25)6-7-26-16/h2-7,10H,8-9H2,1H3,(H,20,23)
InChIKeyHENKOTGWRKVDHZ-UHFFFAOYSA-N
XLogP1.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 8594353) is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is HENKOTGWRKVDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-21(8-14(23)20-12-4-2-11(18)3-5-12)15(24)9-22-10-19-16-13(17(22)25)6-7-26-16/h2-7,10H,8-9H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 374.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8594353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).