[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate

C16H13NO3S2 — CID 7887268

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2s1)NCc1cccs1
InChIInChI=1S/C16H13NO3S2/c18-15(17-9-12-5-3-7-21-12)10-20-16(19)14-8-11-4-1-2-6-13(11)22-14/h1-8H,9-10H2,(H,17,18)
InChIKeyAOBARIZHDPDTGL-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.44
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate (PubChem CID 7887268) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
PubChem CID7887268
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2s1)NCc1cccs1
InChIInChI=1S/C16H13NO3S2/c18-15(17-9-12-5-3-7-21-12)10-20-16(19)14-8-11-4-1-2-6-13(11)22-14/h1-8H,9-10H2,(H,17,18)
InChIKeyAOBARIZHDPDTGL-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631928
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527372

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate (CID 7887268) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2ccccc2s1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is AOBARIZHDPDTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c18-15(17-9-12-5-3-7-21-12)10-20-16(19)14-8-11-4-1-2-6-13(11)22-14/h1-8H,9-10H2,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).