2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid

C22H16ClFN4O5S — CID 24856978

IUPAC2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3cccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)c3)c(=O)c2cc1F
InChIInChI=1S/C22H16ClFN4O5S/c1-25-15-9-14-12(8-13(15)24)20(30)28(22(33)26-14)11-4-2-3-10(7-11)19(29)27-18(21(31)32)16-5-6-17(23)34-16/h2-9,18,25H,1H3,(H,26,33)(H,27,29)(H,31,32)
InChIKeyRKNXKSBISMNFFR-UHFFFAOYSA-N
MW502.91 g/mol
LogP3.13
Rot. Bonds6

About 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid

2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid (PubChem CID 24856978) has the molecular formula C22H16ClFN4O5S and a molecular weight of 502.91 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid
PubChem CID24856978
Molecular FormulaC22H16ClFN4O5S
Molecular Weight502.91 g/mol
Exact Mass502.05
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3cccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)c3)c(=O)c2cc1F
InChIInChI=1S/C22H16ClFN4O5S/c1-25-15-9-14-12(8-13(15)24)20(30)28(22(33)26-14)11-4-2-3-10(7-11)19(29)27-18(21(31)32)16-5-6-17(23)34-16/h2-9,18,25H,1H3,(H,26,33)(H,27,29)(H,31,32)
InChIKeyRKNXKSBISMNFFR-UHFFFAOYSA-N
XLogP3.13
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.91
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid (CID 24856978) is 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid is CNc1cc2[nH]c(=O)n(-c3cccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)c3)c(=O)c2cc1F.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid?
The InChIKey is RKNXKSBISMNFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O5S/c1-25-15-9-14-12(8-13(15)24)20(30)28(22(33)26-14)11-4-2-3-10(7-11)19(29)27-18(21(31)32)16-5-6-17(23)34-16/h2-9,18,25H,1H3,(H,26,33)(H,27,29)(H,31,32).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid?
2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid has a molecular weight of 502.91 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-[[3-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 24856978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).