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

C27H31N3O3S — CID 118400989

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NCC(O)CO)s3)ccc2c1
InChIInChI=1S/C27H31N3O3S/c1-3-11-30(12-4-2)23-8-7-19-13-21(6-5-20(19)14-23)26-10-9-25(34-26)15-22(16-28)27(33)29-17-24(32)18-31/h5-10,13-15,24,31-32H,3-4,11-12,17-18H2,1-2H3,(H,29,33)/b22-15+
InChIKeyWYVIGQMMWAWFDY-PXLXIMEGSA-N
MW477.63 g/mol
LogP4.57
Rot. Bonds11

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

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 118400989) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
PubChem CID118400989
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NCC(O)CO)s3)ccc2c1
InChIInChI=1S/C27H31N3O3S/c1-3-11-30(12-4-2)23-8-7-19-13-21(6-5-20(19)14-23)26-10-9-25(34-26)15-22(16-28)27(33)29-17-24(32)18-31/h5-10,13-15,24,31-32H,3-4,11-12,17-18H2,1-2H3,(H,29,33)/b22-15+
InChIKeyWYVIGQMMWAWFDY-PXLXIMEGSA-N
XLogP4.57
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.57
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-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (CID 118400989) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NCC(O)CO)s3)ccc2c1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The InChIKey is WYVIGQMMWAWFDY-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-11-30(12-4-2)23-8-7-19-13-21(6-5-20(19)14-23)26-10-9-25(34-26)15-22(16-28)27(33)29-17-24(32)18-31/h5-10,13-15,24,31-32H,3-4,11-12,17-18H2,1-2H3,(H,29,33)/b22-15+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 477.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 118400989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).