N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C22H25ClN4O3S — CID 52522398

About N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 52522398) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 52522398
• Molecular Formula: C22H25ClN4O3S
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COCc1nc2sc(C(=O)NC[C@H](c3cccc(Cl)c3)N3CCCC3)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C22H25ClN4O3S/c1-13-18-20(28)25-17(12-30-2)26-22(18)31-19(13)21(29)24-11-16(27-8-3-4-9-27)14-6-5-7-15(23)10-14/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H,25,26,28)/t16-/m1/s1
• InChIKey: GSZBUIPRCMUPSE-MRXNPFEDSA-N
• XLogP: 3.66
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 52522398) is N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is COCc1nc2sc(C(=O)NC[C@H](c3cccc(Cl)c3)N3CCCC3)c(C)c2c(=O)[nH]1.

What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is GSZBUIPRCMUPSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-13-18-20(28)25-17(12-30-2)26-22(18)31-19(13)21(29)24-11-16(27-8-3-4-9-27)14-6-5-7-15(23)10-14/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H,25,26,28)/t16-/m1/s1.

What are the key properties of N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 52522398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).