1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

C27H22ClN5O4S2 — CID 163438546

About 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 163438546) has the molecular formula C27H22ClN5O4S2 and a molecular weight of 580.09 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• PubChem CID: 163438546
• Molecular Formula: C27H22ClN5O4S2
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.08
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
• SMILES: Cc1ccccc1CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H22ClN5O4S2/c1-16-4-2-3-5-17(16)15-29-19-8-11-21-22(14-19)31-27(36)33(25(21)34)20-9-6-18(7-10-20)30-26(35)32-39(37)24-13-12-23(28)38-24/h2-14,29H,15H2,1H3,(H,31,36)(H2,30,32,35)
• InChIKey: AWOSJZFJSSRCMN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 125.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 163438546) is 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is Cc1ccccc1CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)c4ccc(Cl)s4)cc3)c(=O)[nH]c2c1.

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

The InChIKey is AWOSJZFJSSRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O4S2/c1-16-4-2-3-5-17(16)15-29-19-8-11-21-22(14-19)31-27(36)33(25(21)34)20-9-6-18(7-10-20)30-26(35)32-39(37)24-13-12-23(28)38-24/h2-14,29H,15H2,1H3,(H,31,36)(H2,30,32,35).

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

1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 580.09 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 163438546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).