5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid

C20H13ClN2O5S — CID 143568709

About 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid

5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid (PubChem CID 143568709) has the molecular formula C20H13ClN2O5S and a molecular weight of 428.85 g/mol. Its IUPAC name is 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
• PubChem CID: 143568709
• Molecular Formula: C20H13ClN2O5S
• Molecular Weight: 428.85 g/mol
• Exact Mass: 428.02
• IUPAC Name: 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid
• SMILES: N#Cc1c(-c2ccoc2)cc(/C(S)=C/C=C/Cl)nc1OCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C20H13ClN2O5S/c21-6-1-2-18(29)16-8-14(12-5-7-26-10-12)15(9-22)19(23-16)27-11-13-3-4-17(28-13)20(24)25/h1-8,10,29H,11H2,(H,24,25)/b6-1+,18-2-
• InChIKey: RIYDOGXUAJORRF-UULWRSLESA-N
• XLogP: 5.11
• TPSA: 109.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.85
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid (CID 143568709) is 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid is N#Cc1c(-c2ccoc2)cc(/C(S)=C/C=C/Cl)nc1OCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?

The InChIKey is RIYDOGXUAJORRF-UULWRSLESA-N. The full InChI is InChI=1S/C20H13ClN2O5S/c21-6-1-2-18(29)16-8-14(12-5-7-26-10-12)15(9-22)19(23-16)27-11-13-3-4-17(28-13)20(24)25/h1-8,10,29H,11H2,(H,24,25)/b6-1+,18-2-.

What are the key properties of 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid?

5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[(1Z,3E)-4-chloro-1-sulfanylbuta-1,3-dienyl]-3-cyano-4-(furan-3-yl)-2-pyridinyl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 143568709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).