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

C18H17ClN4O3S — CID 26065396

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

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 26065396) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 26065396
• Molecular Formula: C18H17ClN4O3S
• Molecular Weight: 404.88 g/mol
• Exact Mass: 404.07
• IUPAC Name: N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: CN(CC(=O)Nc1ccccc1Cl)C(=O)CCn1cnc2sccc2c1=O
• InChI: InChI=1S/C18H17ClN4O3S/c1-22(10-15(24)21-14-5-3-2-4-13(14)19)16(25)6-8-23-11-20-17-12(18(23)26)7-9-27-17/h2-5,7,9,11H,6,8,10H2,1H3,(H,21,24)
• InChIKey: APEJSSPCEKZDEX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.88
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 26065396) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CCn1cnc2sccc2c1=O.

What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is APEJSSPCEKZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-22(10-15(24)21-14-5-3-2-4-13(14)19)16(25)6-8-23-11-20-17-12(18(23)26)7-9-27-17/h2-5,7,9,11H,6,8,10H2,1H3,(H,21,24).

What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 404.88 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 26065396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).