3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

C24H24N4O3S — CID 70987526

IUPAC3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#CC1C2=C(CN(C(=O)OCCCc3ccncc3)CC2)SC1NC(=O)c1ccccc1
InChIInChI=1S/C24H24N4O3S/c25-15-20-19-10-13-28(24(30)31-14-4-5-17-8-11-26-12-9-17)16-21(19)32-23(20)27-22(29)18-6-2-1-3-7-18/h1-3,6-9,11-12,20,23H,4-5,10,13-14,16H2,(H,27,29)
InChIKeyYFOUATBVBQQMKM-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.75
Rot. Bonds6

About 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate

3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70987526) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70987526
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#CC1C2=C(CN(C(=O)OCCCc3ccncc3)CC2)SC1NC(=O)c1ccccc1
InChIInChI=1S/C24H24N4O3S/c25-15-20-19-10-13-28(24(30)31-14-4-5-17-8-11-26-12-9-17)16-21(19)32-23(20)27-22(29)18-6-2-1-3-7-18/h1-3,6-9,11-12,20,23H,4-5,10,13-14,16H2,(H,27,29)
InChIKeyYFOUATBVBQQMKM-UHFFFAOYSA-N
XLogP3.75
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate (CID 70987526) is 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is N#CC1C2=C(CN(C(=O)OCCCc3ccncc3)CC2)SC1NC(=O)c1ccccc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is YFOUATBVBQQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-15-20-19-10-13-28(24(30)31-14-4-5-17-8-11-26-12-9-17)16-21(19)32-23(20)27-22(29)18-6-2-1-3-7-18/h1-3,6-9,11-12,20,23H,4-5,10,13-14,16H2,(H,27,29).
What are the key properties of 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate?
3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 2-benzamido-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70987526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).