5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C24H27FN4O5S — CID 58103639

About 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 58103639) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
• PubChem CID: 58103639
• Molecular Formula: C24H27FN4O5S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.17
• IUPAC Name: 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
• SMILES: COc1cc(CNC(=O)c2nc3scc(COCC4CCC(C(N)=O)CC4)c3c(=O)[nH]2)ccc1F
• InChI: InChI=1S/C24H27FN4O5S/c1-33-18-8-14(4-7-17(18)25)9-27-23(32)21-28-22(31)19-16(12-35-24(19)29-21)11-34-10-13-2-5-15(6-3-13)20(26)30/h4,7-8,12-13,15H,2-3,5-6,9-11H2,1H3,(H2,26,30)(H,27,32)(H,28,29,31)
• InChIKey: CCBGVGPTLVKZFI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 136.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

The IUPAC name of 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 58103639) is 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

The canonical SMILES for 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cc(CNC(=O)c2nc3scc(COCC4CCC(C(N)=O)CC4)c3c(=O)[nH]2)ccc1F.

What is the InChIKey of 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

The InChIKey is CCBGVGPTLVKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-33-18-8-14(4-7-17(18)25)9-27-23(32)21-28-22(31)19-16(12-35-24(19)29-21)11-34-10-13-2-5-15(6-3-13)20(26)30/h4,7-8,12-13,15H,2-3,5-6,9-11H2,1H3,(H2,26,30)(H,27,32)(H,28,29,31).

What are the key properties of 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?

5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 58103639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).