1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C19H12BrClN4O4S2 — CID 20799256

IUPAC1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12BrClN4O4S2/c20-11-1-6-15-14(9-11)18(26)25(10-22-15)13-4-2-12(3-5-13)23-19(27)24-31(28,29)17-8-7-16(21)30-17/h1-10H,(H2,23,24,27)
InChIKeyACJIDHDOQJBREP-UHFFFAOYSA-N
MW539.82 g/mol
LogP4.37
Rot. Bonds4

About 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799256) has the molecular formula C19H12BrClN4O4S2 and a molecular weight of 539.82 g/mol. Its IUPAC name is 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799256
Molecular FormulaC19H12BrClN4O4S2
Molecular Weight539.82 g/mol
Exact Mass537.92
IUPAC Name1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12BrClN4O4S2/c20-11-1-6-15-14(9-11)18(26)25(10-22-15)13-4-2-12(3-5-13)23-19(27)24-31(28,29)17-8-7-16(21)30-17/h1-10H,(H2,23,24,27)
InChIKeyACJIDHDOQJBREP-UHFFFAOYSA-N
XLogP4.37
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.82
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799256) is 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is ACJIDHDOQJBREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4O4S2/c20-11-1-6-15-14(9-11)18(26)25(10-22-15)13-4-2-12(3-5-13)23-19(27)24-31(28,29)17-8-7-16(21)30-17/h1-10H,(H2,23,24,27).
What are the key properties of 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 539.82 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-4-oxoquinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).