N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide

C19H11BrClN5O3S — CID 143831024

About N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide

N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide (PubChem CID 143831024) has the molecular formula C19H11BrClN5O3S and a molecular weight of 504.75 g/mol. Its IUPAC name is N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide
• PubChem CID: 143831024
• Molecular Formula: C19H11BrClN5O3S
• Molecular Weight: 504.75 g/mol
• Exact Mass: 502.95
• IUPAC Name: N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1)C1=CSNN1
• InChI: InChI=1S/C19H11BrClN5O3S/c20-8-1-4-14-11(5-8)15-16(29-14)19(28)24-17(23-15)10-3-2-9(6-12(10)21)22-18(27)13-7-30-26-25-13/h1-7,25-26H,(H,22,27)(H,23,24,28)
• InChIKey: JBQBIRVAUFMOTR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 112.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide?

The IUPAC name of N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide (CID 143831024) is N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide.

What is the SMILES notation for N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide?

The canonical SMILES for N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide is O=C(Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1)C1=CSNN1.

What is the InChIKey of N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide?

The InChIKey is JBQBIRVAUFMOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClN5O3S/c20-8-1-4-14-11(5-8)15-16(29-14)19(28)24-17(23-15)10-3-2-9(6-12(10)21)22-18(27)13-7-30-26-25-13/h1-7,25-26H,(H,22,27)(H,23,24,28).

What are the key properties of N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide?

N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide has a molecular weight of 504.75 g/mol, XLogP of 4.29, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-chlorophenyl]-2,3-dihydrothiadiazole-4-carboxamide is sourced from PubChem (CID 143831024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).