5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide

C19H13BrN4O4S — CID 55773636

About 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 55773636) has the molecular formula C19H13BrN4O4S and a molecular weight of 473.31 g/mol. Its IUPAC name is 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 55773636
• Molecular Formula: C19H13BrN4O4S
• Molecular Weight: 473.31 g/mol
• Exact Mass: 471.98
• IUPAC Name: 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide
• SMILES: Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1
• InChI: InChI=1S/C19H13BrN4O4S/c1-10-21-18-13(7-8-29-18)19(27)24(10)23-16(25)11-3-2-4-12(9-11)22-17(26)14-5-6-15(20)28-14/h2-9H,1H3,(H,22,26)(H,23,25)
• InChIKey: XKRLNXZNHSYPDF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 106.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.31
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide (CID 55773636) is 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide is Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1.

What is the InChIKey of 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide?

The InChIKey is XKRLNXZNHSYPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O4S/c1-10-21-18-13(7-8-29-18)19(27)24(10)23-16(25)11-3-2-4-12(9-11)22-17(26)14-5-6-15(20)28-14/h2-9H,1H3,(H,22,26)(H,23,25).

What are the key properties of 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide?

5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 473.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-[(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55773636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).