(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid

C24H21NO5S — CID 66700012

IUPAC(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
SMILESCO/C(=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIInChI=1S/C24H21NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13-14H,10,12H2,1-2H3,(H,26,27)/b21-14+
InChIKeyIQEZUECHENTHPH-KGENOOAVSA-N
MW435.50 g/mol
LogP5.56
Rot. Bonds8

About (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid

(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid (PubChem CID 66700012) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
PubChem CID66700012
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
SMILESCO/C(=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIInChI=1S/C24H21NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13-14H,10,12H2,1-2H3,(H,26,27)/b21-14+
InChIKeyIQEZUECHENTHPH-KGENOOAVSA-N
XLogP5.56
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one
CID 58995439
(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
CID 42632477
(Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid
CID 18003480
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85319247
5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 15485664
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 44591752
sodium;hydride;4-[[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 173257733
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzofuran-7-carbaldehyde
CID 18003567
4-(2-cyclopenta[b]thiopyran-4-yloxyethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 141010481
(4S)-4-benzyl-3-[(2S)-2-methoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 20599097
5-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10280122
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid (CID 66700012) is (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid is CO/C(=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O.
What is the InChIKey of (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
The InChIKey is IQEZUECHENTHPH-KGENOOAVSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13-14H,10,12H2,1-2H3,(H,26,27)/b21-14+.
What are the key properties of (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid has a molecular weight of 435.50 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid is sourced from PubChem (CID 66700012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).