3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C23H23ClN2OS — CID 76667412

IUPAC3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CC(=CC)CC(C)(C)NC(=O)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2OS/c1-5-15(6-2)14-23(3,4)26-21(27)20-19(16-9-11-17(24)12-10-16)18-8-7-13-25-22(18)28-20/h5-13H,1,14H2,2-4H3,(H,26,27)
InChIKeyCJSIOWIEVLBYHL-UHFFFAOYSA-N
MW410.97 g/mol
LogP6.65
Rot. Bonds6

About 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 76667412) has the molecular formula C23H23ClN2OS and a molecular weight of 410.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID76667412
Molecular FormulaC23H23ClN2OS
Molecular Weight410.97 g/mol
Exact Mass410.12
IUPAC Name3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESC=CC(=CC)CC(C)(C)NC(=O)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2OS/c1-5-15(6-2)14-23(3,4)26-21(27)20-19(16-9-11-17(24)12-10-16)18-8-7-13-25-22(18)28-20/h5-13H,1,14H2,2-4H3,(H,26,27)
InChIKeyCJSIOWIEVLBYHL-UHFFFAOYSA-N
XLogP6.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 76667412) is 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide is C=CC(=CC)CC(C)(C)NC(=O)c1sc2ncccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is CJSIOWIEVLBYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS/c1-5-15(6-2)14-23(3,4)26-21(27)20-19(16-9-11-17(24)12-10-16)18-8-7-13-25-22(18)28-20/h5-13H,1,14H2,2-4H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 410.97 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4-ethenyl-2-methylhex-4-en-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 76667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).