[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate

C25H29NO5S — CID 89294710

IUPAC[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate
SMILESC#Cc1c(NC(=O)CCc2ccccc2OCC)sc2c1CCC(COC(=O)OCC)C2
InChIInChI=1S/C25H29NO5S/c1-4-19-20-13-11-17(16-31-25(28)30-6-3)15-22(20)32-24(19)26-23(27)14-12-18-9-7-8-10-21(18)29-5-2/h1,7-10,17H,5-6,11-16H2,2-3H3,(H,26,27)
InChIKeyHUOFQBPKIDIKHU-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.98
Rot. Bonds9

About [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate

[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate (PubChem CID 89294710) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate
PubChem CID89294710
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate
SMILESC#Cc1c(NC(=O)CCc2ccccc2OCC)sc2c1CCC(COC(=O)OCC)C2
InChIInChI=1S/C25H29NO5S/c1-4-19-20-13-11-17(16-31-25(28)30-6-3)15-22(20)32-24(19)26-23(27)14-12-18-9-7-8-10-21(18)29-5-2/h1,7-10,17H,5-6,11-16H2,2-3H3,(H,26,27)
InChIKeyHUOFQBPKIDIKHU-UHFFFAOYSA-N
XLogP4.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-ethoxyphenyl)propanamide
CID 58152455
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66943743
[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]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate
CID 66942570
[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] N-methyl-N-pyridin-2-ylcarbamate
CID 66942002
[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
(2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59345911
[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-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
[3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
CID 71125744

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate?
The IUPAC name of [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate (CID 89294710) is [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate.
What is the SMILES notation for [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate?
The canonical SMILES for [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate is C#Cc1c(NC(=O)CCc2ccccc2OCC)sc2c1CCC(COC(=O)OCC)C2.
What is the InChIKey of [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate?
The InChIKey is HUOFQBPKIDIKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-4-19-20-13-11-17(16-31-25(28)30-6-3)15-22(20)32-24(19)26-23(27)14-12-18-9-7-8-10-21(18)29-5-2/h1,7-10,17H,5-6,11-16H2,2-3H3,(H,26,27).
What are the key properties of [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate?
[2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate has a molecular weight of 455.58 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-ethoxyphenyl)propanoylamino]-3-ethynyl-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl ethyl carbonate is sourced from PubChem (CID 89294710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).