N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

C22H19N3O2S — CID 42216394

IUPACN-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)CC2)c1ccccn1
InChIInChI=1S/C22H19N3O2S/c26-21(9-8-19-4-3-13-28-19)25-12-10-16-6-7-18(14-17(16)15-25)24-22(27)20-5-1-2-11-23-20/h1-9,11,13-14H,10,12,15H2,(H,24,27)/b9-8+
InChIKeyLSEISBQTWSQZNR-CMDGGOBGSA-N
MW389.48 g/mol
LogP3.99
Rot. Bonds4

About N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (PubChem CID 42216394) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
PubChem CID42216394
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)CC2)c1ccccn1
InChIInChI=1S/C22H19N3O2S/c26-21(9-8-19-4-3-13-28-19)25-12-10-16-6-7-18(14-17(16)15-25)24-22(27)20-5-1-2-11-23-20/h1-9,11,13-14H,10,12,15H2,(H,24,27)/b9-8+
InChIKeyLSEISBQTWSQZNR-CMDGGOBGSA-N
XLogP3.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (CID 42216394) is N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)CC2)c1ccccn1.
What is the InChIKey of N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The InChIKey is LSEISBQTWSQZNR-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-21(9-8-19-4-3-13-28-19)25-12-10-16-6-7-18(14-17(16)15-25)24-22(27)20-5-1-2-11-23-20/h1-9,11,13-14H,10,12,15H2,(H,24,27)/b9-8+.
What are the key properties of N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 42216394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).