3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid

C22H15ClN4O7S — CID 18971465

IUPAC3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid
SMILESCC(=O)N(c1cccnc1)n1c(=O)n(S(=O)(=O)c2cccc(C(=O)O)c2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C22H15ClN4O7S/c1-13(28)25(16-5-3-9-24-12-16)26-19-11-15(23)7-8-18(19)20(29)27(22(26)32)35(33,34)17-6-2-4-14(10-17)21(30)31/h2-12H,1H3,(H,30,31)
InChIKeyXKGNCTPJYAZCKR-UHFFFAOYSA-N
MW514.90 g/mol
LogP1.96
Rot. Bonds5

About 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid

3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid (PubChem CID 18971465) has the molecular formula C22H15ClN4O7S and a molecular weight of 514.90 g/mol. Its IUPAC name is 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid
PubChem CID18971465
Molecular FormulaC22H15ClN4O7S
Molecular Weight514.90 g/mol
Exact Mass514.03
IUPAC Name3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid
SMILESCC(=O)N(c1cccnc1)n1c(=O)n(S(=O)(=O)c2cccc(C(=O)O)c2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C22H15ClN4O7S/c1-13(28)25(16-5-3-9-24-12-16)26-19-11-15(23)7-8-18(19)20(29)27(22(26)32)35(33,34)17-6-2-4-14(10-17)21(30)31/h2-12H,1H3,(H,30,31)
InChIKeyXKGNCTPJYAZCKR-UHFFFAOYSA-N
XLogP1.96
TPSA148.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.90
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid (CID 18971465) is 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid is CC(=O)N(c1cccnc1)n1c(=O)n(S(=O)(=O)c2cccc(C(=O)O)c2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid?
The InChIKey is XKGNCTPJYAZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O7S/c1-13(28)25(16-5-3-9-24-12-16)26-19-11-15(23)7-8-18(19)20(29)27(22(26)32)35(33,34)17-6-2-4-14(10-17)21(30)31/h2-12H,1H3,(H,30,31).
What are the key properties of 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid?
3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid has a molecular weight of 514.90 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid is sourced from PubChem (CID 18971465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).