[2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C13H17NO3S — CID 2568740

IUPAC[2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCNC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C13H17NO3S/c1-2-14-12(15)7-17-13(16)10-8-18-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,14,15)
InChIKeyDRDFRKBXSIEOBC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.92
Rot. Bonds4

About [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2568740) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2568740
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCNC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C13H17NO3S/c1-2-14-12(15)7-17-13(16)10-8-18-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,14,15)
InChIKeyDRDFRKBXSIEOBC-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4876898
[2-Oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4780707
[2-(Methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2078035
[2-Oxo-2-(2-phenylpropylamino)ethyl] thiophene-2-carboxylate
CID 16332650
Thiophene-2-carboxylic acid (2-methoxy-ethylcarbamoyl)-phenyl-methyl ester
CID 654711
[2-Oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16231553
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516840
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2500550
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2500553
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615784
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2665609
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2665612

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2568740) is [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCNC(=O)COC(=O)c1csc2c1CCCC2.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DRDFRKBXSIEOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-14-12(15)7-17-13(16)10-8-18-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2568740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).