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

C18H19NO3S — CID 2615873

IUPAC[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-11-13-6-2-1-3-7-13)12-22-18(21)16-10-14-8-4-5-9-15(14)23-16/h1-3,6-7,10H,4-5,8-9,11-12H2,(H,19,20)
InChIKeyPOZOSBSEPMAYNH-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.10
Rot. Bonds5

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

[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2615873) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2615873
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-11-13-6-2-1-3-7-13)12-22-18(21)16-10-14-8-4-5-9-15(14)23-16/h1-3,6-7,10H,4-5,8-9,11-12H2,(H,19,20)
InChIKeyPOZOSBSEPMAYNH-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352088
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623334
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291832
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24567544
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352102
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352101
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623477
[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238592
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650093
[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2615873) is [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is POZOSBSEPMAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(19-11-13-6-2-1-3-7-13)12-22-18(21)16-10-14-8-4-5-9-15(14)23-16/h1-3,6-7,10H,4-5,8-9,11-12H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2615873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).