N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate

C20H14ClFN5O5S2- — CID 136649274

About N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate

N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate (PubChem CID 136649274) has the molecular formula C20H14ClFN5O5S2- and a molecular weight of 522.95 g/mol. Its IUPAC name is N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate.

Molecular Properties

• Compound Name: N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate
• PubChem CID: 136649274
• Molecular Formula: C20H14ClFN5O5S2-
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.01
• IUPAC Name: N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate
• SMILES: CNc1cc2[nH]c(=O)n(-c3ccc(NC([O-])=NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
• InChI: InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)/p-1
• InChIKey: LGSDFTPAICUONK-UHFFFAOYSA-M
• XLogP: 2.09
• TPSA: 148.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate (CID 136649274) is N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate.

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

The canonical SMILES for N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate is CNc1cc2[nH]c(=O)n(-c3ccc(NC([O-])=NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.

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

The InChIKey is LGSDFTPAICUONK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)/p-1.

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

N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate has a molecular weight of 522.95 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chlorothiophen-2-yl)sulfonyl-N-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]carbamimidate is sourced from PubChem (CID 136649274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).