1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C20H14Cl2FN5O4S2 — CID 20799212

IUPAC1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cnc2c1
InChIInChI=1S/C20H14Cl2FN5O4S2/c1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(21)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(22)33-17/h2-9,24H,1H3,(H2,26,27,30)
InChIKeyZVBQPVKKKWRXDD-UHFFFAOYSA-N
MW542.40 g/mol
LogP4.45
Rot. Bonds5

About 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799212) has the molecular formula C20H14Cl2FN5O4S2 and a molecular weight of 542.40 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799212
Molecular FormulaC20H14Cl2FN5O4S2
Molecular Weight542.40 g/mol
Exact Mass540.98
IUPAC Name1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cnc2c1
InChIInChI=1S/C20H14Cl2FN5O4S2/c1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(21)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(22)33-17/h2-9,24H,1H3,(H2,26,27,30)
InChIKeyZVBQPVKKKWRXDD-UHFFFAOYSA-N
XLogP4.45
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799212) is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cnc2c1.
What is the InChIKey of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is ZVBQPVKKKWRXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O4S2/c1-24-10-2-3-12-15(8-10)25-9-28(19(12)29)18-13(21)6-11(7-14(18)23)26-20(30)27-34(31,32)17-5-4-16(22)33-17/h2-9,24H,1H3,(H2,26,27,30).
What are the key properties of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 542.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).