sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide

C21H15ClFN4NaO5S2 — CID 58040495

About sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide

sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide (PubChem CID 58040495) has the molecular formula C21H15ClFN4NaO5S2 and a molecular weight of 544.95 g/mol. Its IUPAC name is sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide.

Molecular Properties

• Compound Name: sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide
• PubChem CID: 58040495
• Molecular Formula: C21H15ClFN4NaO5S2
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.01
• IUPAC Name: sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide
• SMILES: CNc1cc2[nH]c(=O)n(-c3ccc(CC(=O)[N-]S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.[Na+]
• InChI: InChI=1S/C21H16ClFN4O5S2.Na/c1-24-16-10-15-13(9-14(16)23)20(29)27(21(30)25-15)12-4-2-11(3-5-12)8-18(28)26-34(31,32)19-7-6-17(22)33-19;/h2-7,9-10H,8H2,1H3,(H3,24,25,26,28,29,30);/q;+1/p-1
• InChIKey: MZOSVDKLLFYCNI-UHFFFAOYSA-M
• XLogP: 0.41
• TPSA: 132.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.95
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide?

The IUPAC name of sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide (CID 58040495) is sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide.

What is the SMILES notation for sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide?

The canonical SMILES for sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide is CNc1cc2[nH]c(=O)n(-c3ccc(CC(=O)[N-]S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.[Na+].

What is the InChIKey of sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide?

The InChIKey is MZOSVDKLLFYCNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16ClFN4O5S2.Na/c1-24-16-10-15-13(9-14(16)23)20(29)27(21(30)25-15)12-4-2-11(3-5-12)8-18(28)26-34(31,32)19-7-6-17(22)33-19;/h2-7,9-10H,8H2,1H3,(H3,24,25,26,28,29,30);/q;+1/p-1.

What are the key properties of sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide?

sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide has a molecular weight of 544.95 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5-chlorothiophen-2-yl)sulfonyl-[2-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]acetyl]azanide is sourced from PubChem (CID 58040495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).