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

C24H22N4O3S — CID 11517961

IUPAC3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCCCc1cccnc1)C2
InChIInChI=1S/C24H22N4O3S/c25-14-20-19-10-12-28(24(30)31-13-5-7-17-6-4-11-26-15-17)16-21(19)32-23(20)27-22(29)18-8-2-1-3-9-18/h1-4,6,8-9,11,15H,5,7,10,12-13,16H2,(H,27,29)
InChIKeyNMNCETYQJTYDDC-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.39
Rot. Bonds6

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

3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11517961) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11517961
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCCCc1cccnc1)C2
InChIInChI=1S/C24H22N4O3S/c25-14-20-19-10-12-28(24(30)31-13-5-7-17-6-4-11-26-15-17)16-21(19)32-23(20)27-22(29)18-8-2-1-3-9-18/h1-4,6,8-9,11,15H,5,7,10,12-13,16H2,(H,27,29)
InChIKeyNMNCETYQJTYDDC-UHFFFAOYSA-N
XLogP4.39
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.39
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-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11517961) is 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)c2ccccc2)sc2c1CCN(C(=O)OCCCc1cccnc1)C2.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is NMNCETYQJTYDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c25-14-20-19-10-12-28(24(30)31-13-5-7-17-6-4-11-26-15-17)16-21(19)32-23(20)27-22(29)18-8-2-1-3-9-18/h1-4,6,8-9,11,15H,5,7,10,12-13,16H2,(H,27,29).
What are the key properties of 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-benzamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11517961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).