4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid

C26H21N3O4S — CID 143708818

IUPAC4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
SMILES[H]/N=C(/CC(NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H21N3O4S/c27-20(18-4-3-13-28-15-18)14-21(19-5-1-2-6-22(19)30)29-25(31)24-12-11-23(34-24)16-7-9-17(10-8-16)26(32)33/h1-13,15,21,27,30H,14H2,(H,29,31)(H,32,33)/b27-20-
InChIKeyGVYGHAFHLQDBNW-OOAXWGSJSA-N
MW471.54 g/mol
LogP5.14
Rot. Bonds8

About 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid

4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid (PubChem CID 143708818) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
PubChem CID143708818
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
SMILES[H]/N=C(/CC(NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C26H21N3O4S/c27-20(18-4-3-13-28-15-18)14-21(19-5-1-2-6-22(19)30)29-25(31)24-12-11-23(34-24)16-7-9-17(10-8-16)26(32)33/h1-13,15,21,27,30H,14H2,(H,29,31)(H,32,33)/b27-20-
InChIKeyGVYGHAFHLQDBNW-OOAXWGSJSA-N
XLogP5.14
TPSA123.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid (CID 143708818) is 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid is [H]/N=C(/CC(NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)s1)c1ccccc1O)c1cccnc1.
What is the InChIKey of 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid?
The InChIKey is GVYGHAFHLQDBNW-OOAXWGSJSA-N. The full InChI is InChI=1S/C26H21N3O4S/c27-20(18-4-3-13-28-15-18)14-21(19-5-1-2-6-22(19)30)29-25(31)24-12-11-23(34-24)16-7-9-17(10-8-16)26(32)33/h1-13,15,21,27,30H,14H2,(H,29,31)(H,32,33)/b27-20-.
What are the key properties of 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid?
4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid has a molecular weight of 471.54 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 143708818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).