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

C23H18ClFN4O5S — CID 59556263

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

2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 59556263) has the molecular formula C23H18ClFN4O5S and a molecular weight of 516.94 g/mol. Its IUPAC name is 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 59556263
• Molecular Formula: C23H18ClFN4O5S
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.07
• IUPAC Name: 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: CNc1cc2[nH]c(=O)n(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
• InChI: InChI=1S/C23H18ClFN4O5S/c1-26-17-9-16-14(8-15(17)25)21(32)29(23(34)27-16)13-4-2-12(3-5-13)10-28(11-20(30)31)22(33)18-6-7-19(24)35-18/h2-9,26H,10-11H2,1H3,(H,27,34)(H,30,31)
• InChIKey: MXJAVFBVMOJAHZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 124.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid (CID 59556263) is 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid is CNc1cc2[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-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is MXJAVFBVMOJAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O5S/c1-26-17-9-16-14(8-15(17)25)21(32)29(23(34)27-16)13-4-2-12(3-5-13)10-28(11-20(30)31)22(33)18-6-7-19(24)35-18/h2-9,26H,10-11H2,1H3,(H,27,34)(H,30,31).

What are the key properties of 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid?

2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 516.94 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 59556263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).