(2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid

C20H18N2O8 — CID 59814794

IUPAC(2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid
SMILESC=CCOc1ccc2c(c1)c(=O)n([C@@H](CC(=O)O)C(=O)O)c(=O)n2Cc1ccco1
InChIInChI=1S/C20H18N2O8/c1-2-7-29-12-5-6-15-14(9-12)18(25)22(16(19(26)27)10-17(23)24)20(28)21(15)11-13-4-3-8-30-13/h2-6,8-9,16H,1,7,10-11H2,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyAHRFXSJFSZFRKY-INIZCTEOSA-N
MW414.37 g/mol
LogP1.47
Rot. Bonds9

About (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid

(2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid (PubChem CID 59814794) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid
PubChem CID59814794
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name(2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid
SMILESC=CCOc1ccc2c(c1)c(=O)n([C@@H](CC(=O)O)C(=O)O)c(=O)n2Cc1ccco1
InChIInChI=1S/C20H18N2O8/c1-2-7-29-12-5-6-15-14(9-12)18(25)22(16(19(26)27)10-17(23)24)20(28)21(15)11-13-4-3-8-30-13/h2-6,8-9,16H,1,7,10-11H2,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyAHRFXSJFSZFRKY-INIZCTEOSA-N
XLogP1.47
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid?
The IUPAC name of (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid (CID 59814794) is (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid.
What is the SMILES notation for (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid?
The canonical SMILES for (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid is C=CCOc1ccc2c(c1)c(=O)n([C@@H](CC(=O)O)C(=O)O)c(=O)n2Cc1ccco1.
What is the InChIKey of (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid?
The InChIKey is AHRFXSJFSZFRKY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-2-7-29-12-5-6-15-14(9-12)18(25)22(16(19(26)27)10-17(23)24)20(28)21(15)11-13-4-3-8-30-13/h2-6,8-9,16H,1,7,10-11H2,(H,23,24)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid?
(2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid has a molecular weight of 414.37 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(furan-2-ylmethyl)-2,4-dioxo-6-prop-2-enoxyquinazolin-3-yl]butanedioic acid is sourced from PubChem (CID 59814794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).