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

C33H33F3N6O6S2 — CID 59000898

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN(C)S(C)(=O)=O)c(=O)n(-c2ccc(F)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C33H33F3N6O6S2/c1-39(16-17-40(2)50(4,46)47)18-25-28-30(43)42(23-14-10-21(34)11-15-23)33(45)41(19-24-26(35)6-5-7-27(24)36)31(28)49-29(25)20-8-12-22(13-9-20)37-32(44)38-48-3/h5-15H,16-19H2,1-4H3,(H2,37,38,44)
InChIKeyJGMTWYPPGCSKJL-UHFFFAOYSA-N
MW730.79 g/mol
LogP4.35
Rot. Bonds12

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 59000898) has the molecular formula C33H33F3N6O6S2 and a molecular weight of 730.79 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID59000898
Molecular FormulaC33H33F3N6O6S2
Molecular Weight730.79 g/mol
Exact Mass730.19
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN(C)S(C)(=O)=O)c(=O)n(-c2ccc(F)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C33H33F3N6O6S2/c1-39(16-17-40(2)50(4,46)47)18-25-28-30(43)42(23-14-10-21(34)11-15-23)33(45)41(19-24-26(35)6-5-7-27(24)36)31(28)49-29(25)20-8-12-22(13-9-20)37-32(44)38-48-3/h5-15H,16-19H2,1-4H3,(H2,37,38,44)
InChIKeyJGMTWYPPGCSKJL-UHFFFAOYSA-N
XLogP4.35
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.79
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 59000898) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[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(-c2ccc(F)cc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is JGMTWYPPGCSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O6S2/c1-39(16-17-40(2)50(4,46)47)18-25-28-30(43)42(23-14-10-21(34)11-15-23)33(45)41(19-24-26(35)6-5-7-27(24)36)31(28)49-29(25)20-8-12-22(13-9-20)37-32(44)38-48-3/h5-15H,16-19H2,1-4H3,(H2,37,38,44).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 730.79 g/mol, XLogP of 4.35, 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]-3-(4-fluorophenyl)-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 59000898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).