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

C19H13Cl2FN6O5S2 — CID 20799526

IUPAC1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C19H13Cl2FN6O5S2/c1-23-8-2-3-10-13(5-8)26-19(31)28(17(10)29)16-12(22)4-9(7-24-16)25-18(30)27-35(32,33)14-6-11(20)15(21)34-14/h2-7,23H,1H3,(H,26,31)(H2,25,27,30)
InChIKeyBBKRFSUIKJXQOP-UHFFFAOYSA-N
MW559.39 g/mol
LogP3.13
Rot. Bonds5

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea (PubChem CID 20799526) has the molecular formula C19H13Cl2FN6O5S2 and a molecular weight of 559.39 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
PubChem CID20799526
Molecular FormulaC19H13Cl2FN6O5S2
Molecular Weight559.39 g/mol
Exact Mass557.97
IUPAC Name1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C19H13Cl2FN6O5S2/c1-23-8-2-3-10-13(5-8)26-19(31)28(17(10)29)16-12(22)4-9(7-24-16)25-18(30)27-35(32,33)14-6-11(20)15(21)34-14/h2-7,23H,1H3,(H,26,31)(H2,25,27,30)
InChIKeyBBKRFSUIKJXQOP-UHFFFAOYSA-N
XLogP3.13
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.39
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea (CID 20799526) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)cc3F)c(=O)[nH]c2c1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?
The InChIKey is BBKRFSUIKJXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN6O5S2/c1-23-8-2-3-10-13(5-8)26-19(31)28(17(10)29)16-12(22)4-9(7-24-16)25-18(30)27-35(32,33)14-6-11(20)15(21)34-14/h2-7,23H,1H3,(H,26,31)(H2,25,27,30).
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea?
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea has a molecular weight of 559.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).