2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid

C28H20FN5O6S — CID 45488076

IUPAC2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C28H20FN5O6S/c29-18-10-17(33-25(36)12-24(35)32-16-4-2-1-3-5-16)6-7-21(18)40-22-8-9-30-19-11-23(41-28(19)22)27(39)20-13-34(15-31-20)14-26(37)38/h1-11,13,15H,12,14H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyKNYXCJCIVARQRW-UHFFFAOYSA-N
MW573.56 g/mol
LogP4.71
Rot. Bonds10

About 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid

2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid (PubChem CID 45488076) has the molecular formula C28H20FN5O6S and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid
PubChem CID45488076
Molecular FormulaC28H20FN5O6S
Molecular Weight573.56 g/mol
Exact Mass573.11
IUPAC Name2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C28H20FN5O6S/c29-18-10-17(33-25(36)12-24(35)32-16-4-2-1-3-5-16)6-7-21(18)40-22-8-9-30-19-11-23(41-28(19)22)27(39)20-13-34(15-31-20)14-26(37)38/h1-11,13,15H,12,14H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyKNYXCJCIVARQRW-UHFFFAOYSA-N
XLogP4.71
TPSA152.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid (CID 45488076) is 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid is O=C(O)Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid?
The InChIKey is KNYXCJCIVARQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O6S/c29-18-10-17(33-25(36)12-24(35)32-16-4-2-1-3-5-16)6-7-21(18)40-22-8-9-30-19-11-23(41-28(19)22)27(39)20-13-34(15-31-20)14-26(37)38/h1-11,13,15H,12,14H2,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid?
2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid has a molecular weight of 573.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[(3-anilino-3-oxopropanoyl)amino]-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 45488076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).