1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C19H12BrClN4O5S2 — CID 20799249

IUPAC1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12BrClN4O5S2/c20-10-1-6-14-13(9-10)17(26)25(19(28)23-14)12-4-2-11(3-5-12)22-18(27)24-32(29,30)16-8-7-15(21)31-16/h1-9H,(H,23,28)(H2,22,24,27)
InChIKeyHQBVTZHRFGPMIN-UHFFFAOYSA-N
MW555.82 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799249) has the molecular formula C19H12BrClN4O5S2 and a molecular weight of 555.82 g/mol. Its IUPAC name is 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799249
Molecular FormulaC19H12BrClN4O5S2
Molecular Weight555.82 g/mol
Exact Mass553.91
IUPAC Name1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12BrClN4O5S2/c20-10-1-6-14-13(9-10)17(26)25(19(28)23-14)12-4-2-11(3-5-12)22-18(27)24-32(29,30)16-8-7-15(21)31-16/h1-9H,(H,23,28)(H2,22,24,27)
InChIKeyHQBVTZHRFGPMIN-UHFFFAOYSA-N
XLogP3.67
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.82
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799249) is 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is HQBVTZHRFGPMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4O5S2/c20-10-1-6-14-13(9-10)17(26)25(19(28)23-14)12-4-2-11(3-5-12)22-18(27)24-32(29,30)16-8-7-15(21)31-16/h1-9H,(H,23,28)(H2,22,24,27).
What are the key properties of 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 555.82 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).