5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid

C20H16Cl3N5O3S2 — CID 139298571

About 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid

5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 139298571) has the molecular formula C20H16Cl3N5O3S2 and a molecular weight of 544.87 g/mol. Its IUPAC name is 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 139298571
• Molecular Formula: C20H16Cl3N5O3S2
• Molecular Weight: 544.87 g/mol
• Exact Mass: 542.98
• IUPAC Name: 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CC3CCC2CN3C(=O)O)s1)c1cnc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H16Cl3N5O3S2/c21-10-4-14(32-8-10)15-18(27-6-12-2-1-11(27)7-28(12)20(30)31)33-19(25-15)26-17(29)9-3-13(22)16(23)24-5-9/h3-5,8,11-12H,1-2,6-7H2,(H,30,31)(H,25,26,29)
• InChIKey: IQYJFIFHEYHMLN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.87
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid (CID 139298571) is 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CC3CCC2CN3C(=O)O)s1)c1cnc(Cl)c(Cl)c1.

What is the InChIKey of 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is IQYJFIFHEYHMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O3S2/c21-10-4-14(32-8-10)15-18(27-6-12-2-1-11(27)7-28(12)20(30)31)33-19(25-15)26-17(29)9-3-13(22)16(23)24-5-9/h3-5,8,11-12H,1-2,6-7H2,(H,30,31)(H,25,26,29).

What are the key properties of 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 544.87 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-chlorothiophen-2-yl)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-1,3-thiazol-5-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 139298571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).