1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea

C24H25ClN6O4S2 — CID 20799796

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea (PubChem CID 20799796) has the molecular formula C24H25ClN6O4S2 and a molecular weight of 561.09 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea
• PubChem CID: 20799796
• Molecular Formula: C24H25ClN6O4S2
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.11
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea
• SMILES: Cc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C24H25ClN6O4S2/c1-15-27-20-14-17(26-12-13-30(2)3)6-9-19(20)23(32)31(15)18-7-4-16(5-8-18)28-24(33)29-37(34,35)22-11-10-21(25)36-22/h4-11,14,26H,12-13H2,1-3H3,(H2,28,29,33)
• InChIKey: OGETYRSQWDQURB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea (CID 20799796) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea is Cc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea?

The InChIKey is OGETYRSQWDQURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S2/c1-15-27-20-14-17(26-12-13-30(2)3)6-9-19(20)23(32)31(15)18-7-4-16(5-8-18)28-24(33)29-37(34,35)22-11-10-21(25)36-22/h4-11,14,26H,12-13H2,1-3H3,(H2,28,29,33).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea has a molecular weight of 561.09 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 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-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 20799796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).