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

C19H12Cl2N4O5S2 — CID 20799269

IUPAC1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12Cl2N4O5S2/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)
InChIKeyRWXVYEFCLUDJID-UHFFFAOYSA-N
MW511.37 g/mol
LogP3.56
Rot. Bonds4

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

1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799269) has the molecular formula C19H12Cl2N4O5S2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799269
Molecular FormulaC19H12Cl2N4O5S2
Molecular Weight511.37 g/mol
Exact Mass509.96
IUPAC Name1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H12Cl2N4O5S2/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)
InChIKeyRWXVYEFCLUDJID-UHFFFAOYSA-N
XLogP3.56
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799269) is 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is RWXVYEFCLUDJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O5S2/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-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 511.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).