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 |
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| PubChem CID | 142210786 |
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| Molecular Formula | C20H15Cl2FN4O3S2 |
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| Molecular Weight | 513.40 g/mol |
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| Exact Mass | 511.99 |
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| 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 |
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| SMILES | C=C(Cl)S/C(=C\C)SNC(=O)Nc1ccc(-n2c(=O)[nH]c3ccc(F)cc3c2=O)c(Cl)c1 |
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| 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+ |
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| InChIKey | BFJYNLBYNDPREV-IJUHEHPCSA-N |
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| XLogP | 5.55 |
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| TPSA | 95.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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Analyze 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[3-chloro-4-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea with MolForge
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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).