(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

C29H31NO4S — CID 26353993

IUPAC(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
SMILESCOc1cc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccs2)ccc1OC1Cc2ccccc2C1
InChIInChI=1S/C29H31NO4S/c1-32-28-16-21(10-12-27(28)34-25-17-22-6-2-3-7-23(22)18-25)19-30(20-24-8-4-14-33-24)29(31)13-11-26-9-5-15-35-26/h2-3,5-7,9-13,15-16,24-25H,4,8,14,17-20H2,1H3/b13-11+/t24-/m1/s1
InChIKeyMLRGLWHINLWDRV-CYNGKWMKSA-N
MW489.64 g/mol
LogP5.52
Rot. Bonds9

About (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

(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 (PubChem CID 26353993) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26353993
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name(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
SMILESCOc1cc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccs2)ccc1OC1Cc2ccccc2C1
InChIInChI=1S/C29H31NO4S/c1-32-28-16-21(10-12-27(28)34-25-17-22-6-2-3-7-23(22)18-25)19-30(20-24-8-4-14-33-24)29(31)13-11-26-9-5-15-35-26/h2-3,5-7,9-13,15-16,24-25H,4,8,14,17-20H2,1H3/b13-11+/t24-/m1/s1
InChIKeyMLRGLWHINLWDRV-CYNGKWMKSA-N
XLogP5.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45199784
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42406053
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 45235774
(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 26320462
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55389053
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400235
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400236
(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 118756844
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
N-[(3,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 51687516

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccs2)ccc1OC1Cc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is MLRGLWHINLWDRV-CYNGKWMKSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-32-28-16-21(10-12-27(28)34-25-17-22-6-2-3-7-23(22)18-25)19-30(20-24-8-4-14-33-24)29(31)13-11-26-9-5-15-35-26/h2-3,5-7,9-13,15-16,24-25H,4,8,14,17-20H2,1H3/b13-11+/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.64 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26353993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).