2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid

C24H19ClFN3O5S — CID 58234448

IUPAC2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid
SMILESCCc1cc2[nH]c(=O)n(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C24H19ClFN3O5S/c1-2-14-9-18-16(10-17(14)26)22(32)29(24(34)27-18)15-5-3-13(4-6-15)11-28(12-21(30)31)23(33)19-7-8-20(25)35-19/h3-10H,2,11-12H2,1H3,(H,27,34)(H,30,31)
InChIKeyYVOPCMVFBMCJDG-UHFFFAOYSA-N
MW515.95 g/mol
LogP3.82
Rot. Bonds7

About 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid

2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid (PubChem CID 58234448) has the molecular formula C24H19ClFN3O5S and a molecular weight of 515.95 g/mol. Its IUPAC name is 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid
PubChem CID58234448
Molecular FormulaC24H19ClFN3O5S
Molecular Weight515.95 g/mol
Exact Mass515.07
IUPAC Name2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid
SMILESCCc1cc2[nH]c(=O)n(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C24H19ClFN3O5S/c1-2-14-9-18-16(10-17(14)26)22(32)29(24(34)27-18)15-5-3-13(4-6-15)11-28(12-21(30)31)23(33)19-7-8-20(25)35-19/h3-10H,2,11-12H2,1H3,(H,27,34)(H,30,31)
InChIKeyYVOPCMVFBMCJDG-UHFFFAOYSA-N
XLogP3.82
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid (CID 58234448) is 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid is CCc1cc2[nH]c(=O)n(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.
What is the InChIKey of 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid?
The InChIKey is YVOPCMVFBMCJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O5S/c1-2-14-9-18-16(10-17(14)26)22(32)29(24(34)27-18)15-5-3-13(4-6-15)11-28(12-21(30)31)23(33)19-7-8-20(25)35-19/h3-10H,2,11-12H2,1H3,(H,27,34)(H,30,31).
What are the key properties of 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid?
2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid has a molecular weight of 515.95 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophene-2-carbonyl)-[[4-(7-ethyl-6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 58234448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).