[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C13H12ClNO3S — CID 2693362

IUPAC[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-2-15-10(16)7-18-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyQRUYUINVEJPYDT-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.85
Rot. Bonds4

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

[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2693362) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2693362
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-2-15-10(16)7-18-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyQRUYUINVEJPYDT-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528482
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2391052
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55384969
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3972204

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2693362) is [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is CCNC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is QRUYUINVEJPYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-15-10(16)7-18-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 2.85, 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] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2693362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).