1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea

C25H19ClN6O5S2 — CID 21056439

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 21056439) has the molecular formula C25H19ClN6O5S2 and a molecular weight of 583.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea
• PubChem CID: 21056439
• Molecular Formula: C25H19ClN6O5S2
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.05
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4cccnc4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H19ClN6O5S2/c26-21-9-10-22(38-21)39(36,37)31-24(34)29-16-3-6-18(7-4-16)32-23(33)19-8-5-17(12-20(19)30-25(32)35)28-14-15-2-1-11-27-13-15/h1-13,28H,14H2,(H,30,35)(H2,29,31,34)
• InChIKey: UTROSNUHQYWKGQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 155.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	3.91
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-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea (CID 21056439) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(-n2c(=O)[nH]c3cc(NCc4cccnc4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is UTROSNUHQYWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O5S2/c26-21-9-10-22(38-21)39(36,37)31-24(34)29-16-3-6-18(7-4-16)32-23(33)19-8-5-17(12-20(19)30-25(32)35)28-14-15-2-1-11-27-13-15/h1-13,28H,14H2,(H,30,35)(H2,29,31,34).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 583.05 g/mol, XLogP of 3.91, 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-[4-[2,4-dioxo-7-(pyridin-3-ylmethylamino)-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 21056439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).