1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea

C25H18ClFN6O5S2 — CID 21056487

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea (PubChem CID 21056487) has the molecular formula C25H18ClFN6O5S2 and a molecular weight of 601.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea
• PubChem CID: 21056487
• Molecular Formula: C25H18ClFN6O5S2
• Molecular Weight: 601.04 g/mol
• Exact Mass: 600.05
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)cc4)ccc3c2=O)cn1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H18ClFN6O5S2/c26-20-8-10-22(39-20)40(37,38)32-24(35)31-21-9-6-17(13-29-21)33-23(34)18-7-5-16(11-19(18)30-25(33)36)28-12-14-1-3-15(27)4-2-14/h1-11,13,28H,12H2,(H,30,36)(H2,29,31,32,35)
• InChIKey: YGUNMJDQVPKMMQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 155.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.04
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea (CID 21056487) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(F)cc4)ccc3c2=O)cn1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?

The InChIKey is YGUNMJDQVPKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O5S2/c26-20-8-10-22(39-20)40(37,38)32-24(35)31-21-9-6-17(13-29-21)33-23(34)18-7-5-16(11-19(18)30-25(33)36)28-12-14-1-3-15(27)4-2-14/h1-11,13,28H,12H2,(H,30,36)(H2,29,31,32,35).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea has a molecular weight of 601.04 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-[(4-fluorophenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]-2-pyridinyl]urea is sourced from PubChem (CID 21056487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).