1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C18H10Cl2FN5O4S2 — CID 20799330

IUPAC1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1cnc(-n2cnc3ccc(F)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H10Cl2FN5O4S2/c19-12-6-10(24-18(28)25-32(29,30)15-4-3-14(20)31-15)7-22-16(12)26-8-23-13-2-1-9(21)5-11(13)17(26)27/h1-8H,(H2,24,25,28)
InChIKeyNKLBSYBKPIAFNI-UHFFFAOYSA-N
MW514.35 g/mol
LogP3.80
Rot. Bonds4

About 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799330) has the molecular formula C18H10Cl2FN5O4S2 and a molecular weight of 514.35 g/mol. Its IUPAC name is 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799330
Molecular FormulaC18H10Cl2FN5O4S2
Molecular Weight514.35 g/mol
Exact Mass512.95
IUPAC Name1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1cnc(-n2cnc3ccc(F)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H10Cl2FN5O4S2/c19-12-6-10(24-18(28)25-32(29,30)15-4-3-14(20)31-15)7-22-16(12)26-8-23-13-2-1-9(21)5-11(13)17(26)27/h1-8H,(H2,24,25,28)
InChIKeyNKLBSYBKPIAFNI-UHFFFAOYSA-N
XLogP3.80
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799330) is 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1cnc(-n2cnc3ccc(F)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is NKLBSYBKPIAFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FN5O4S2/c19-12-6-10(24-18(28)25-32(29,30)15-4-3-14(20)31-15)7-22-16(12)26-8-23-13-2-1-9(21)5-11(13)17(26)27/h1-8H,(H2,24,25,28).
What are the key properties of 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 514.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(6-fluoro-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).