1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea

C20H15Cl2FN4O3S2 — CID 142210786

About 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea

1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea (PubChem CID 142210786) has the molecular formula C20H15Cl2FN4O3S2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
• PubChem CID: 142210786
• Molecular Formula: C20H15Cl2FN4O3S2
• Molecular Weight: 513.40 g/mol
• Exact Mass: 511.99
• IUPAC Name: 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
• SMILES: C=C(Cl)S/C(=C\C)SNC(=O)Nc1ccc(-n2c(=O)[nH]c3ccc(F)cc3c2=O)c(Cl)c1
• InChI: InChI=1S/C20H15Cl2FN4O3S2/c1-3-17(31-10(2)21)32-26-19(29)24-12-5-7-16(14(22)9-12)27-18(28)13-8-11(23)4-6-15(13)25-20(27)30/h3-9H,2H2,1H3,(H,25,30)(H2,24,26,29)/b17-3+
• InChIKey: BFJYNLBYNDPREV-IJUHEHPCSA-N
• XLogP: 5.55
• TPSA: 95.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?

The IUPAC name of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea (CID 142210786) is 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea.

What is the SMILES notation for 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?

The canonical SMILES for 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea is C=C(Cl)S/C(=C\C)SNC(=O)Nc1ccc(-n2c(=O)[nH]c3ccc(F)cc3c2=O)c(Cl)c1.

What is the InChIKey of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?

The InChIKey is BFJYNLBYNDPREV-IJUHEHPCSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O3S2/c1-3-17(31-10(2)21)32-26-19(29)24-12-5-7-16(14(22)9-12)27-18(28)13-8-11(23)4-6-15(13)25-20(27)30/h3-9H,2H2,1H3,(H,25,30)(H2,24,26,29)/b17-3+.

What are the key properties of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?

1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea has a molecular weight of 513.40 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 142210786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).