2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

C20H16FN3O4S — CID 2128088

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C20H16FN3O4S/c1-2-9-24-18(26)15-8-3-12(19(27)28)10-16(15)23-20(24)29-11-17(25)22-14-6-4-13(21)5-7-14/h2-8,10H,1,9,11H2,(H,22,25)(H,27,28)
InChIKeyBIXWWPGFTBVTHI-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.15
Rot. Bonds7

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 2128088) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID2128088
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C20H16FN3O4S/c1-2-9-24-18(26)15-8-3-12(19(27)28)10-16(15)23-20(24)29-11-17(25)22-14-6-4-13(21)5-7-14/h2-8,10H,1,9,11H2,(H,22,25)(H,27,28)
InChIKeyBIXWWPGFTBVTHI-UHFFFAOYSA-N
XLogP3.15
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (CID 2128088) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is BIXWWPGFTBVTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-2-9-24-18(26)15-8-3-12(19(27)28)10-16(15)23-20(24)29-11-17(25)22-14-6-4-13(21)5-7-14/h2-8,10H,1,9,11H2,(H,22,25)(H,27,28).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 2128088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).