1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C23H22FN5O4S2 — CID 67966534

IUPAC1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cc3F)c(C)nc2c1
InChIInChI=1S/C23H22FN5O4S2/c1-4-25-15-6-8-17-19(12-15)26-14(3)29(22(17)30)20-9-7-16(11-18(20)24)27-23(31)28-35(32,33)21-10-5-13(2)34-21/h5-12,25H,4H2,1-3H3,(H2,27,28,31)
InChIKeyUOJIFEJVVOSEAG-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.15
Rot. Bonds6

About 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 67966534) has the molecular formula C23H22FN5O4S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID67966534
Molecular FormulaC23H22FN5O4S2
Molecular Weight515.59 g/mol
Exact Mass515.11
IUPAC Name1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cc3F)c(C)nc2c1
InChIInChI=1S/C23H22FN5O4S2/c1-4-25-15-6-8-17-19(12-15)26-14(3)29(22(17)30)20-9-7-16(11-18(20)24)27-23(31)28-35(32,33)21-10-5-13(2)34-21/h5-12,25H,4H2,1-3H3,(H2,27,28,31)
InChIKeyUOJIFEJVVOSEAG-UHFFFAOYSA-N
XLogP4.15
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 67966534) is 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is CCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)s4)cc3F)c(C)nc2c1.
What is the InChIKey of 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is UOJIFEJVVOSEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S2/c1-4-25-15-6-8-17-19(12-15)26-14(3)29(22(17)30)20-9-7-16(11-18(20)24)27-23(31)28-35(32,33)21-10-5-13(2)34-21/h5-12,25H,4H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 515.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 67966534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).