[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H20N2O4S — CID 7835299

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H20N2O4S/c1-2-7-16-15(20)17-13(18)8-21-14(19)11-9-22-12-6-4-3-5-10(11)12/h9H,2-8H2,1H3,(H2,16,17,18,20)
InChIKeyUKGOVASNKDAOCP-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.02
Rot. Bonds5

About [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835299) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835299
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCNC(=O)NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H20N2O4S/c1-2-7-16-15(20)17-13(18)8-21-14(19)11-9-22-12-6-4-3-5-10(11)12/h9H,2-8H2,1H3,(H2,16,17,18,20)
InChIKeyUKGOVASNKDAOCP-UHFFFAOYSA-N
XLogP2.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27028616
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18777845
butyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78915216
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835566
[2-(2-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835423
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-ethylbenzoate
CID 2607035
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835166
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648583
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,4-dimethylbenzoate
CID 2544060
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2669652
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987624
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835119

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835299) is [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCNC(=O)NC(=O)COC(=O)c1csc2c1CCCC2.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UKGOVASNKDAOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-7-16-15(20)17-13(18)8-21-14(19)11-9-22-12-6-4-3-5-10(11)12/h9H,2-8H2,1H3,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).