1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea

C20H14ClFN4O5S3 — CID 20799623

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
SMILESCSc1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C20H14ClFN4O5S3/c1-32-11-3-4-14-12(9-11)18(27)26(20(29)24-14)15-5-2-10(8-13(15)22)23-19(28)25-34(30,31)17-7-6-16(21)33-17/h2-9H,1H3,(H,24,29)(H2,23,25,28)
InChIKeySOCDDIQQKJMSAQ-UHFFFAOYSA-N
MW541.01 g/mol
LogP3.77
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea (PubChem CID 20799623) has the molecular formula C20H14ClFN4O5S3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
PubChem CID20799623
Molecular FormulaC20H14ClFN4O5S3
Molecular Weight541.01 g/mol
Exact Mass539.98
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
SMILESCSc1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C20H14ClFN4O5S3/c1-32-11-3-4-14-12(9-11)18(27)26(20(29)24-14)15-5-2-10(8-13(15)22)23-19(28)25-34(30,31)17-7-6-16(21)33-17/h2-9H,1H3,(H,24,29)(H2,23,25,28)
InChIKeySOCDDIQQKJMSAQ-UHFFFAOYSA-N
XLogP3.77
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea (CID 20799623) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea is CSc1ccc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
The InChIKey is SOCDDIQQKJMSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O5S3/c1-32-11-3-4-14-12(9-11)18(27)26(20(29)24-14)15-5-2-10(8-13(15)22)23-19(28)25-34(30,31)17-7-6-16(21)33-17/h2-9H,1H3,(H,24,29)(H2,23,25,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea has a molecular weight of 541.01 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 20799623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).