methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate

C27H26ClFN4O4S — CID 178120928

About methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate

methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate (PubChem CID 178120928) has the molecular formula C27H26ClFN4O4S and a molecular weight of 557.05 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
• PubChem CID: 178120928
• Molecular Formula: C27H26ClFN4O4S
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.13
• IUPAC Name: methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
• SMILES: COC(=O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1
• InChI: InChI=1S/C27H26ClFN4O4S/c1-37-24(34)16-17-4-9-22(21(29)15-17)30-26-25-23(3-2-14-38(25,35)36)31-27(32-26)33-12-10-19(11-13-33)18-5-7-20(28)8-6-18/h4-10,15H,2-3,11-14,16H2,1H3,(H,30,31,32)
• InChIKey: NVNSDXUJUWYSEH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate (CID 178120928) is methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate?

The canonical SMILES for methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate is COC(=O)Cc1ccc(Nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1.

What is the InChIKey of methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate?

The InChIKey is NVNSDXUJUWYSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4S/c1-37-24(34)16-17-4-9-22(21(29)15-17)30-26-25-23(3-2-14-38(25,35)36)31-27(32-26)33-12-10-19(11-13-33)18-5-7-20(28)8-6-18/h4-10,15H,2-3,11-14,16H2,1H3,(H,30,31,32).

What are the key properties of methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate?

methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate has a molecular weight of 557.05 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate is sourced from PubChem (CID 178120928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).