1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea

C24H24ClN7O4S2 — CID 21027641

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 21027641) has the molecular formula C24H24ClN7O4S2 and a molecular weight of 574.09 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea
• PubChem CID: 21027641
• Molecular Formula: C24H24ClN7O4S2
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.10
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2cnc3cc(NCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H24ClN7O4S2/c25-20-6-8-22(37-20)38(35,36)30-24(34)29-17-4-7-21(27-14-17)32-15-28-19-13-16(3-5-18(19)23(32)33)26-9-12-31-10-1-2-11-31/h3-8,13-15,26H,1-2,9-12H2,(H2,29,30,34)
• InChIKey: GXMSTIUAOLIQTB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea (CID 21027641) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2cnc3cc(NCCN4CCCC4)ccc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea?

The InChIKey is GXMSTIUAOLIQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O4S2/c25-20-6-8-22(37-20)38(35,36)30-24(34)29-17-4-7-21(27-14-17)32-15-28-19-13-16(3-5-18(19)23(32)33)26-9-12-31-10-1-2-11-31/h3-8,13-15,26H,1-2,9-12H2,(H2,29,30,34).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 574.09 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-7-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 21027641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).