(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide

C25H27N3O3S — CID 118400972

IUPAC(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESCCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NCC(O)CO)s3)ccc2c1
InChIInChI=1S/C25H27N3O3S/c1-3-28(4-2)21-8-7-17-11-19(6-5-18(17)12-21)24-10-9-23(32-24)13-20(14-26)25(31)27-15-22(30)16-29/h5-13,22,29-30H,3-4,15-16H2,1-2H3,(H,27,31)/b20-13+
InChIKeyPVZGYJLNEHTAIN-DEDYPNTBSA-N
MW449.58 g/mol
LogP3.79
Rot. Bonds9

About (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide

(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide (PubChem CID 118400972) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
PubChem CID118400972
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESCCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NCC(O)CO)s3)ccc2c1
InChIInChI=1S/C25H27N3O3S/c1-3-28(4-2)21-8-7-17-11-19(6-5-18(17)12-21)24-10-9-23(32-24)13-20(14-26)25(31)27-15-22(30)16-29/h5-13,22,29-30H,3-4,15-16H2,1-2H3,(H,27,31)/b20-13+
InChIKeyPVZGYJLNEHTAIN-DEDYPNTBSA-N
XLogP3.79
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide (CID 118400972) is (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide is CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NCC(O)CO)s3)ccc2c1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide?
The InChIKey is PVZGYJLNEHTAIN-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-3-28(4-2)21-8-7-17-11-19(6-5-18(17)12-21)24-10-9-23(32-24)13-20(14-26)25(31)27-15-22(30)16-29/h5-13,22,29-30H,3-4,15-16H2,1-2H3,(H,27,31)/b20-13+.
What are the key properties of (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide?
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide has a molecular weight of 449.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide is sourced from PubChem (CID 118400972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).