1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C22H19Cl2N5O5S2 — CID 20799098

About 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799098) has the molecular formula C22H19Cl2N5O5S2 and a molecular weight of 568.46 g/mol. Its IUPAC name is 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 20799098
• Molecular Formula: C22H19Cl2N5O5S2
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.02
• IUPAC Name: 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1
• InChI: InChI=1S/C22H19Cl2N5O5S2/c1-2-9-25-12-3-5-14-16(11-12)27-22(32)29(20(14)30)17-6-4-13(10-15(17)23)26-21(31)28-36(33,34)19-8-7-18(24)35-19/h3-8,10-11,25H,2,9H2,1H3,(H,27,32)(H2,26,28,31)
• InChIKey: XZCWRSJTPHDYBA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 142.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799098) is 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.

What is the InChIKey of 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is XZCWRSJTPHDYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O5S2/c1-2-9-25-12-3-5-14-16(11-12)27-22(32)29(20(14)30)17-6-4-13(10-15(17)23)26-21(31)28-36(33,34)19-8-7-18(24)35-19/h3-8,10-11,25H,2,9H2,1H3,(H,27,32)(H2,26,28,31).

What are the key properties of 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 568.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[2,4-dioxo-7-(propylamino)-1H-quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).