3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide

C21H18FN3O4S — CID 2134887

About 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 2134887) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 2134887
• Molecular Formula: C21H18FN3O4S
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.10
• IUPAC Name: 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccco1
• InChI: InChI=1S/C21H18FN3O4S/c22-16-6-2-1-4-14(16)13-25-17-8-11-30-19(17)20(27)24(21(25)28)9-7-18(26)23-12-15-5-3-10-29-15/h1-6,8,10-11H,7,9,12-13H2,(H,23,26)
• InChIKey: XYWDJATZBRAWOH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 86.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 2134887) is 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccco1.

What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is XYWDJATZBRAWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c22-16-6-2-1-4-14(16)13-25-17-8-11-30-19(17)20(27)24(21(25)28)9-7-18(26)23-12-15-5-3-10-29-15/h1-6,8,10-11H,7,9,12-13H2,(H,23,26).

What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide?

3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 427.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 2134887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).