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

C15H16ClNO3S — CID 4564247

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClNO3S/c1-9(2)7-17-12(18)8-20-15(19)14-13(16)10-5-3-4-6-11(10)21-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyATGFFBGCTSUYRZ-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.48
Rot. Bonds5

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

[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4564247) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4564247
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClNO3S/c1-9(2)7-17-12(18)8-20-15(19)14-13(16)10-5-3-4-6-11(10)21-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyATGFFBGCTSUYRZ-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
(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
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761390
[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-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 115621874
[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-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4564247) is [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is CC(C)CNC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ATGFFBGCTSUYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-9(2)7-17-12(18)8-20-15(19)14-13(16)10-5-3-4-6-11(10)21-14/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4564247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).