2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

C19H15ClN2O3S — CID 58191474

IUPAC2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1csc(-c2ccc(Cl)nc2)c1C(=O)O
InChIInChI=1S/C19H15ClN2O3S/c20-15-8-7-13(10-21-15)18-17(19(24)25)14(11-26-18)22-16(23)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,22,23)(H,24,25)
InChIKeyIOKSPKTUXYZLLJ-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.73
Rot. Bonds6

About 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 58191474) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID58191474
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1csc(-c2ccc(Cl)nc2)c1C(=O)O
InChIInChI=1S/C19H15ClN2O3S/c20-15-8-7-13(10-21-15)18-17(19(24)25)14(11-26-18)22-16(23)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,22,23)(H,24,25)
InChIKeyIOKSPKTUXYZLLJ-UHFFFAOYSA-N
XLogP4.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (CID 58191474) is 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is O=C(CCc1ccccc1)Nc1csc(-c2ccc(Cl)nc2)c1C(=O)O.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is IOKSPKTUXYZLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-15-8-7-13(10-21-15)18-17(19(24)25)14(11-26-18)22-16(23)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,22,23)(H,24,25).
What are the key properties of 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 386.86 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).