(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C20H23NO3S — CID 9258361

IUPAC(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C20H23NO3S/c1-13(2)20(15-4-5-16-17(12-15)24-10-9-23-16)21-19(22)7-6-18-14(3)8-11-25-18/h4-8,11-13,20H,9-10H2,1-3H3,(H,21,22)/b7-6+/t20-/m1/s1
InChIKeyPVICTXYTAUVQPB-ROUKRRSUSA-N
MW357.48 g/mol
LogP4.35
Rot. Bonds5

About (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 9258361) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID9258361
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C20H23NO3S/c1-13(2)20(15-4-5-16-17(12-15)24-10-9-23-16)21-19(22)7-6-18-14(3)8-11-25-18/h4-8,11-13,20H,9-10H2,1-3H3,(H,21,22)/b7-6+/t20-/m1/s1
InChIKeyPVICTXYTAUVQPB-ROUKRRSUSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.35
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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Related Compounds

(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
(E)-3-(5-bromofuran-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]prop-2-enamide
CID 9109460
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 9258361) is (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is PVICTXYTAUVQPB-ROUKRRSUSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13(2)20(15-4-5-16-17(12-15)24-10-9-23-16)21-19(22)7-6-18-14(3)8-11-25-18/h4-8,11-13,20H,9-10H2,1-3H3,(H,21,22)/b7-6+/t20-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 357.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 9258361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).