1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea

C19H15FN6O5S2 — CID 20799331

IUPAC1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C19H15FN6O5S2/c1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15/h2-9,21H,1H3,(H,24,29)(H2,23,25,28)
InChIKeyQEHFHXAVJJDCRX-UHFFFAOYSA-N
MW490.50 g/mol
LogP1.83
Rot. Bonds5

About 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea

1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 20799331) has the molecular formula C19H15FN6O5S2 and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea
PubChem CID20799331
Molecular FormulaC19H15FN6O5S2
Molecular Weight490.50 g/mol
Exact Mass490.05
IUPAC Name1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C19H15FN6O5S2/c1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15/h2-9,21H,1H3,(H,24,29)(H2,23,25,28)
InChIKeyQEHFHXAVJJDCRX-UHFFFAOYSA-N
XLogP1.83
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea (CID 20799331) is 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea is CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is QEHFHXAVJJDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O5S2/c1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15/h2-9,21H,1H3,(H,24,29)(H2,23,25,28).
What are the key properties of 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea?
1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 490.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 20799331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).