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

IUPAC2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=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)
InChIKeyMXJAVFBVMOJAHZ-UHFFFAOYSA-N
MW516.94 g/mol
LogP3.30
Rot. Bonds7

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 Name2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID59556263
Molecular FormulaC23H18ClFN4O5S
Molecular Weight516.94 g/mol
Exact Mass516.07
IUPAC Name2-[(5-chlorothiophene-2-carbonyl)-[[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]methyl]amino]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(CN(CC(=O)O)C(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
InChIInChI=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)
InChIKeyMXJAVFBVMOJAHZ-UHFFFAOYSA-N
XLogP3.30
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).