1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C33H34F2N6O6S2 — CID 53389118

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53389118) has the molecular formula C33H34F2N6O6S2 and a molecular weight of 712.80 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53389118
• Molecular Formula: C33H34F2N6O6S2
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.19
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C33H34F2N6O6S2/c1-38(17-18-39(2)49(4,45)46)19-25-28-30(42)41(23-9-6-5-7-10-23)33(44)40(20-24-26(34)11-8-12-27(24)35)31(28)48-29(25)21-13-15-22(16-14-21)36-32(43)37-47-3/h5-16H,17-20H2,1-4H3,(H2,36,37,43)
• InChIKey: AUWKQEMLKLOMEF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53389118) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is AUWKQEMLKLOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O6S2/c1-38(17-18-39(2)49(4,45)46)19-25-28-30(42)41(23-9-6-5-7-10-23)33(44)40(20-24-26(34)11-8-12-27(24)35)31(28)48-29(25)21-13-15-22(16-14-21)36-32(43)37-47-3/h5-16H,17-20H2,1-4H3,(H2,36,37,43).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 712.80 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53389118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).