[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

C17H20N2O5S — CID 7887456

IUPAC[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCOCCCNC(=O)NC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H20N2O5S/c1-2-23-9-5-8-18-17(22)19-15(20)11-24-16(21)14-10-12-6-3-4-7-13(12)25-14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H2,18,19,20,22)
InChIKeyKSCLGQVSFYHDHA-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.31
Rot. Bonds8

About [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 7887456) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID7887456
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCCOCCCNC(=O)NC(=O)COC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H20N2O5S/c1-2-23-9-5-8-18-17(22)19-15(20)11-24-16(21)14-10-12-6-3-4-7-13(12)25-14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H2,18,19,20,22)
InChIKeyKSCLGQVSFYHDHA-UHFFFAOYSA-N
XLogP2.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] benzoate
CID 7515099
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631928
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887268

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 7887456) is [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is CCOCCCNC(=O)NC(=O)COC(=O)c1cc2ccccc2s1.
What is the InChIKey of [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is KSCLGQVSFYHDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-2-23-9-5-8-18-17(22)19-15(20)11-24-16(21)14-10-12-6-3-4-7-13(12)25-14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H2,18,19,20,22).
What are the key properties of [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7887456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).