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

C20H14ClFN4O5S2 — CID 59556213

IUPAC2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)s3)c(=O)c2cc1F
InChIInChI=1S/C20H14ClFN4O5S2/c1-23-11-7-10-8(6-9(11)22)18(28)26(20(31)24-10)15-5-3-13(33-15)17(27)25-16(19(29)30)12-2-4-14(21)32-12/h2-7,16,23H,1H3,(H,24,31)(H,25,27)(H,29,30)
InChIKeySQIZKPSGKXMSQE-UHFFFAOYSA-N
MW508.94 g/mol
LogP3.19
Rot. Bonds6

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

2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid (PubChem CID 59556213) has the molecular formula C20H14ClFN4O5S2 and a molecular weight of 508.94 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid
PubChem CID59556213
Molecular FormulaC20H14ClFN4O5S2
Molecular Weight508.94 g/mol
Exact Mass508.01
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)s3)c(=O)c2cc1F
InChIInChI=1S/C20H14ClFN4O5S2/c1-23-11-7-10-8(6-9(11)22)18(28)26(20(31)24-10)15-5-3-13(33-15)17(27)25-16(19(29)30)12-2-4-14(21)32-12/h2-7,16,23H,1H3,(H,24,31)(H,25,27)(H,29,30)
InChIKeySQIZKPSGKXMSQE-UHFFFAOYSA-N
XLogP3.19
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid (CID 59556213) is 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid is CNc1cc2[nH]c(=O)n(-c3ccc(C(=O)NC(C(=O)O)c4ccc(Cl)s4)s3)c(=O)c2cc1F.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid?
The InChIKey is SQIZKPSGKXMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O5S2/c1-23-11-7-10-8(6-9(11)22)18(28)26(20(31)24-10)15-5-3-13(33-15)17(27)25-16(19(29)30)12-2-4-14(21)32-12/h2-7,16,23H,1H3,(H,24,31)(H,25,27)(H,29,30).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid?
2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid has a molecular weight of 508.94 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-[[5-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]thiophene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 59556213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).