4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide

C22H25ClFN3O3S — CID 73453031

About 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 73453031) has the molecular formula C22H25ClFN3O3S and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
• PubChem CID: 73453031
• Molecular Formula: C22H25ClFN3O3S
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.13
• IUPAC Name: 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
• SMILES: CNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3c(F)cccc3Cl)C2=O)CC1
• InChI: InChI=1S/C22H25ClFN3O3S/c1-25-20(28)14-7-5-13(6-8-14)11-27-21(29)19-18(9-10-31-19)26(22(27)30)12-15-16(23)3-2-4-17(15)24/h2-4,9-10,13-14,18-19H,5-8,11-12H2,1H3,(H,25,28)
• InChIKey: PCYGHTMWWVPMNC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 73453031) is 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CN2C(=O)C3SC=CC3N(Cc3c(F)cccc3Cl)C2=O)CC1.

What is the InChIKey of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?

The InChIKey is PCYGHTMWWVPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3S/c1-25-20(28)14-7-5-13(6-8-14)11-27-21(29)19-18(9-10-31-19)26(22(27)30)12-15-16(23)3-2-4-17(15)24/h2-4,9-10,13-14,18-19H,5-8,11-12H2,1H3,(H,25,28).

What are the key properties of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?

4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 73453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).