(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid

C23H15NO5S — CID 169092969

IUPAC(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cccs3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C23H15NO5S/c25-15-6-9-17-19(12-15)24-13-18(22(28)20-2-1-11-30-20)23(17)29-16-7-3-14(4-8-16)5-10-21(26)27/h1-13,25H,(H,26,27)/b10-5+
InChIKeyJGMRYHHZNCHWMM-BJMVGYQFSA-N
MW417.44 g/mol
LogP5.12
Rot. Bonds6

About (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 169092969) has the molecular formula C23H15NO5S and a molecular weight of 417.44 g/mol. Its IUPAC name is (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID169092969
Molecular FormulaC23H15NO5S
Molecular Weight417.44 g/mol
Exact Mass417.07
IUPAC Name(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cccs3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C23H15NO5S/c25-15-6-9-17-19(12-15)24-13-18(22(28)20-2-1-11-30-20)23(17)29-16-7-3-14(4-8-16)5-10-21(26)27/h1-13,25H,(H,26,27)/b10-5+
InChIKeyJGMRYHHZNCHWMM-BJMVGYQFSA-N
XLogP5.12
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 169092969) is (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cccs3)cnc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is JGMRYHHZNCHWMM-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H15NO5S/c25-15-6-9-17-19(12-15)24-13-18(22(28)20-2-1-11-30-20)23(17)29-16-7-3-14(4-8-16)5-10-21(26)27/h1-13,25H,(H,26,27)/b10-5+.
What are the key properties of (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-hydroxy-3-(thiophene-2-carbonyl)quinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).