N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide

C20H22N2O3S — CID 58152455

IUPACN-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(O)C2
InChIInChI=1S/C20H22N2O3S/c1-2-25-17-6-4-3-5-13(17)7-10-19(24)22-20-16(12-21)15-9-8-14(23)11-18(15)26-20/h3-6,14,23H,2,7-11H2,1H3,(H,22,24)
InChIKeyPUGVBUBZQPHFSZ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.44
Rot. Bonds6

About N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide

N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide (PubChem CID 58152455) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide
PubChem CID58152455
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(O)C2
InChIInChI=1S/C20H22N2O3S/c1-2-25-17-6-4-3-5-13(17)7-10-19(24)22-20-16(12-21)15-9-8-14(23)11-18(15)26-20/h3-6,14,23H,2,7-11H2,1H3,(H,22,24)
InChIKeyPUGVBUBZQPHFSZ-UHFFFAOYSA-N
XLogP3.44
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide with MolForge

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Related Compounds

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66943743
[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate
CID 89294710
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate
CID 66942002
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 66943531
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate
CID 66943582
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate
CID 66941996
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate
CID 66942570
N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-pyridin-2-ylpropanamide
CID 66942118
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
CID 58152451
(2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59345911
2-phenylmethoxyethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11857295
pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11857584

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide?
The IUPAC name of N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide (CID 58152455) is N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide?
The canonical SMILES for N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(O)C2.
What is the InChIKey of N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide?
The InChIKey is PUGVBUBZQPHFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-25-17-6-4-3-5-13(17)7-10-19(24)22-20-16(12-21)15-9-8-14(23)11-18(15)26-20/h3-6,14,23H,2,7-11H2,1H3,(H,22,24).
What are the key properties of N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide?
N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide has a molecular weight of 370.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 58152455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).