1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C22H18F3N5O4S2 — CID 70956587

IUPAC1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cc3C(F)(F)F)cnc2c1
InChIInChI=1S/C22H18F3N5O4S2/c1-12-3-8-19(35-12)36(33,34)29-21(32)28-14-5-7-18(16(9-14)22(23,24)25)30-11-27-17-10-13(26-2)4-6-15(17)20(30)31/h3-11,26H,1-2H3,(H2,28,29,32)
InChIKeyAEYOQDFRKLVQEK-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.33
Rot. Bonds5

About 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 70956587) has the molecular formula C22H18F3N5O4S2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID70956587
Molecular FormulaC22H18F3N5O4S2
Molecular Weight537.55 g/mol
Exact Mass537.08
IUPAC Name1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cc3C(F)(F)F)cnc2c1
InChIInChI=1S/C22H18F3N5O4S2/c1-12-3-8-19(35-12)36(33,34)29-21(32)28-14-5-7-18(16(9-14)22(23,24)25)30-11-27-17-10-13(26-2)4-6-15(17)20(30)31/h3-11,26H,1-2H3,(H2,28,29,32)
InChIKeyAEYOQDFRKLVQEK-UHFFFAOYSA-N
XLogP4.33
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 70956587) is 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cc3C(F)(F)F)cnc2c1.
What is the InChIKey of 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is AEYOQDFRKLVQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S2/c1-12-3-8-19(35-12)36(33,34)29-21(32)28-14-5-7-18(16(9-14)22(23,24)25)30-11-27-17-10-13(26-2)4-6-15(17)20(30)31/h3-11,26H,1-2H3,(H2,28,29,32).
What are the key properties of 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 537.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(methylamino)-4-oxoquinazolin-3-yl]-3-(trifluoromethyl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 70956587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).