N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C23H27ClN4O3S — CID 46399876

About N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46399876) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 46399876
• Molecular Formula: C23H27ClN4O3S
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.15
• IUPAC Name: N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCc1nc(C)c2c(C)c(C(=O)Nc3ccc(OCC(=O)N(CC)CC)c(Cl)c3)sc2n1
• InChI: InChI=1S/C23H27ClN4O3S/c1-6-18-25-14(5)20-13(4)21(32-23(20)27-18)22(30)26-15-9-10-17(16(24)11-15)31-12-19(29)28(7-2)8-3/h9-11H,6-8,12H2,1-5H3,(H,26,30)
• InChIKey: MKCGPCFQIPOCHM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46399876) is N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is CCc1nc(C)c2c(C)c(C(=O)Nc3ccc(OCC(=O)N(CC)CC)c(Cl)c3)sc2n1.

What is the InChIKey of N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is MKCGPCFQIPOCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-6-18-25-14(5)20-13(4)21(32-23(20)27-18)22(30)26-15-9-10-17(16(24)11-15)31-12-19(29)28(7-2)8-3/h9-11H,6-8,12H2,1-5H3,(H,26,30).

What are the key properties of N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46399876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).