N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide

C22H20ClN3O2S2 — CID 167757169

About N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide

N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 167757169) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
• PubChem CID: 167757169
• Molecular Formula: C22H20ClN3O2S2
• Molecular Weight: 458.01 g/mol
• Exact Mass: 457.07
• IUPAC Name: N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
• SMILES: CCN(Cc1ccc(Cl)cc1)C(=O)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1
• InChI: InChI=1S/C22H20ClN3O2S2/c1-3-26(11-14-5-7-15(23)8-6-14)19(27)10-18-24-21(28)20-16(12-29-22(20)25-18)17-9-4-13(2)30-17/h4-9,12H,3,10-11H2,1-2H3,(H,24,25,28)
• InChIKey: AVCZXGWKHKFNOF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide (CID 167757169) is N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide is CCN(Cc1ccc(Cl)cc1)C(=O)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?

The InChIKey is AVCZXGWKHKFNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-3-26(11-14-5-7-15(23)8-6-14)19(27)10-18-24-21(28)20-16(12-29-22(20)25-18)17-9-4-13(2)30-17/h4-9,12H,3,10-11H2,1-2H3,(H,24,25,28).

What are the key properties of N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?

N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 458.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 167757169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).