1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C31H28F2N4O4S — CID 142927568

About 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 142927568) has the molecular formula C31H28F2N4O4S and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 142927568
• Molecular Formula: C31H28F2N4O4S
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.18
• IUPAC Name: 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2C)c(=O)n(CC2=C/CC/C=C/C=C\2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C31H28F2N4O4S/c1-19-26-28(38)36(17-20-9-6-4-3-5-7-10-20)31(40)37(18-23-24(32)11-8-12-25(23)33)29(26)42-27(19)21-13-15-22(16-14-21)34-30(39)35-41-2/h3-4,6,8-16H,5,7,17-18H2,1-2H3,(H2,34,35,39)/b4-3-,9-6-,20-10+
• InChIKey: HMYAEVJUJPHVBR-QDBNBMTDSA-N
• XLogP: 6.04
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 142927568) is 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2C)c(=O)n(CC2=C/CC/C=C/C=C\2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is HMYAEVJUJPHVBR-QDBNBMTDSA-N. The full InChI is InChI=1S/C31H28F2N4O4S/c1-19-26-28(38)36(17-20-9-6-4-3-5-7-10-20)31(40)37(18-23-24(32)11-8-12-25(23)33)29(26)42-27(19)21-13-15-22(16-14-21)34-30(39)35-41-2/h3-4,6,8-16H,5,7,17-18H2,1-2H3,(H2,34,35,39)/b4-3-,9-6-,20-10+.

What are the key properties of 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 590.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 142927568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).