1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea

C20H16ClFN4O6S3 — CID 89135789

IUPAC1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea
SMILESCS(=O)(=O)c1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cc3F)c(=O)c2c1
InChIInChI=1S/C20H16ClFN4O6S3/c1-34(29,30)12-3-4-15-13(9-12)19(27)26(10-23-15)16-5-2-11(8-14(16)22)24-20(28)25-35(31,32)18-7-6-17(21)33-18/h2-5,7-10,17H,6H2,1H3,(H2,24,25,28)
InChIKeyHTQDYOJZPVCTBD-UHFFFAOYSA-N
MW559.02 g/mol
LogP2.92
Rot. Bonds5

About 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea

1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea (PubChem CID 89135789) has the molecular formula C20H16ClFN4O6S3 and a molecular weight of 559.02 g/mol. Its IUPAC name is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea
PubChem CID89135789
Molecular FormulaC20H16ClFN4O6S3
Molecular Weight559.02 g/mol
Exact Mass557.99
IUPAC Name1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea
SMILESCS(=O)(=O)c1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cc3F)c(=O)c2c1
InChIInChI=1S/C20H16ClFN4O6S3/c1-34(29,30)12-3-4-15-13(9-12)19(27)26(10-23-15)16-5-2-11(8-14(16)22)24-20(28)25-35(31,32)18-7-6-17(21)33-18/h2-5,7-10,17H,6H2,1H3,(H2,24,25,28)
InChIKeyHTQDYOJZPVCTBD-UHFFFAOYSA-N
XLogP2.92
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.02
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea?
The IUPAC name of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea (CID 89135789) is 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea?
The canonical SMILES for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea is CS(=O)(=O)c1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)C4=CCC(Cl)S4)cc3F)c(=O)c2c1.
What is the InChIKey of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea?
The InChIKey is HTQDYOJZPVCTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O6S3/c1-34(29,30)12-3-4-15-13(9-12)19(27)26(10-23-15)16-5-2-11(8-14(16)22)24-20(28)25-35(31,32)18-7-6-17(21)33-18/h2-5,7-10,17H,6H2,1H3,(H2,24,25,28).
What are the key properties of 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea?
1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea has a molecular weight of 559.02 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 89135789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).