(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H24N2O4S — CID 55389053

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2cccs2)CC2CCCO2)ccc1OCC#N
InChIInChI=1S/C22H24N2O4S/c1-26-21-14-17(6-8-20(21)28-12-10-23)7-9-22(25)24(15-18-4-2-11-27-18)16-19-5-3-13-29-19/h3,5-9,13-14,18H,2,4,11-12,15-16H2,1H3/b9-7+
InChIKeyRMNPOXHXGNNDSP-VQHVLOKHSA-N
MW412.51 g/mol
LogP3.88
Rot. Bonds9

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 55389053) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID55389053
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2cccs2)CC2CCCO2)ccc1OCC#N
InChIInChI=1S/C22H24N2O4S/c1-26-21-14-17(6-8-20(21)28-12-10-23)7-9-22(25)24(15-18-4-2-11-27-18)16-19-5-3-13-29-19/h3,5-9,13-14,18H,2,4,11-12,15-16H2,1H3/b9-7+
InChIKeyRMNPOXHXGNNDSP-VQHVLOKHSA-N
XLogP3.88
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 60953299
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55391193
(E)-N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 26353993
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55373046
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
3-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 134047491
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 55389053) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2cccs2)CC2CCCO2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is RMNPOXHXGNNDSP-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-26-21-14-17(6-8-20(21)28-12-10-23)7-9-22(25)24(15-18-4-2-11-27-18)16-19-5-3-13-29-19/h3,5-9,13-14,18H,2,4,11-12,15-16H2,1H3/b9-7+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 412.51 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55389053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).