(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide

C21H22N2O3S — CID 58152201

IUPAC(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(CO)C2
InChIInChI=1S/C21H22N2O3S/c1-2-26-18-6-4-3-5-15(18)8-10-20(25)23-21-17(12-22)16-9-7-14(13-24)11-19(16)27-21/h3-6,8,10,14,24H,2,7,9,11,13H2,1H3,(H,23,25)/b10-8+
InChIKeyOVRLTTVJRMKGSR-CSKARUKUSA-N
MW382.49 g/mol
LogP3.77
Rot. Bonds6

About (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide

(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 58152201) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
PubChem CID58152201
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(CO)C2
InChIInChI=1S/C21H22N2O3S/c1-2-26-18-6-4-3-5-15(18)8-10-20(25)23-21-17(12-22)16-9-7-14(13-24)11-19(16)27-21/h3-6,8,10,14,24H,2,7,9,11,13H2,1H3,(H,23,25)/b10-8+
InChIKeyOVRLTTVJRMKGSR-CSKARUKUSA-N
XLogP3.77
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 66944066
[3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 58152473
(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6297972
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953
N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide
CID 58152455
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
CID 66942424
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 66944185
3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3596266
dimethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19207582
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate
CID 66944300
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate
CID 66944234

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide (CID 58152201) is (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(CO)C2.
What is the InChIKey of (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is OVRLTTVJRMKGSR-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-26-18-6-4-3-5-15(18)8-10-20(25)23-21-17(12-22)16-9-7-14(13-24)11-19(16)27-21/h3-6,8,10,14,24H,2,7,9,11,13H2,1H3,(H,23,25)/b10-8+.
What are the key properties of (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide?
(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 58152201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).