(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide

C22H19ClN2O2S — CID 144636673

IUPAC(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)NCC1CCc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C22H19ClN2O2S/c23-20-12-18(17-7-10-28-14-17)11-16-2-3-19(27-22(16)20)13-25-21(26)4-1-15-5-8-24-9-6-15/h1,4-12,14,19H,2-3,13H2,(H,25,26)/b4-1+
InChIKeyRVTQKYWNORDWSF-DAFODLJHSA-N
MW410.93 g/mol
LogP4.99
Rot. Bonds5

About (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide

(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 144636673) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID144636673
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)NCC1CCc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C22H19ClN2O2S/c23-20-12-18(17-7-10-28-14-17)11-16-2-3-19(27-22(16)20)13-25-21(26)4-1-15-5-8-24-9-6-15/h1,4-12,14,19H,2-3,13H2,(H,25,26)/b4-1+
InChIKeyRVTQKYWNORDWSF-DAFODLJHSA-N
XLogP4.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.99
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 (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide (CID 144636673) is (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide is O=C(/C=C/c1ccncc1)NCC1CCc2cc(-c3ccsc3)cc(Cl)c2O1.
What is the InChIKey of (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is RVTQKYWNORDWSF-DAFODLJHSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-20-12-18(17-7-10-28-14-17)11-16-2-3-19(27-22(16)20)13-25-21(26)4-1-15-5-8-24-9-6-15/h1,4-12,14,19H,2-3,13H2,(H,25,26)/b4-1+.
What are the key properties of (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 410.93 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 144636673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).