3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine

C24H21FN2O3S2 — CID 90226271

IUPAC3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESC/C=C\C(=C/C)S(=O)(=O)n1cc(-c2cccc(F)c2OC)c2c(-c3ccsc3)ccnc21
InChIInChI=1S/C24H21FN2O3S2/c1-4-7-17(5-2)32(28,29)27-14-20(19-8-6-9-21(25)23(19)30-3)22-18(10-12-26-24(22)27)16-11-13-31-15-16/h4-15H,1-3H3/b7-4-,17-5+
InChIKeyIDEYXWJDCILNKC-HKEIHEBHSA-N
MW468.58 g/mol
LogP6.24
Rot. Bonds6

About 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine

3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226271) has the molecular formula C24H21FN2O3S2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226271
Molecular FormulaC24H21FN2O3S2
Molecular Weight468.58 g/mol
Exact Mass468.10
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESC/C=C\C(=C/C)S(=O)(=O)n1cc(-c2cccc(F)c2OC)c2c(-c3ccsc3)ccnc21
InChIInChI=1S/C24H21FN2O3S2/c1-4-7-17(5-2)32(28,29)27-14-20(19-8-6-9-21(25)23(19)30-3)22-18(10-12-26-24(22)27)16-11-13-31-15-16/h4-15H,1-3H3/b7-4-,17-5+
InChIKeyIDEYXWJDCILNKC-HKEIHEBHSA-N
XLogP6.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226271) is 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is C/C=C\C(=C/C)S(=O)(=O)n1cc(-c2cccc(F)c2OC)c2c(-c3ccsc3)ccnc21.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is IDEYXWJDCILNKC-HKEIHEBHSA-N. The full InChI is InChI=1S/C24H21FN2O3S2/c1-4-7-17(5-2)32(28,29)27-14-20(19-8-6-9-21(25)23(19)30-3)22-18(10-12-26-24(22)27)16-11-13-31-15-16/h4-15H,1-3H3/b7-4-,17-5+.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 468.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-1-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).