(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate

C11H8ClNO3S — CID 2357135

IUPAC(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESNC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(15)16-5-8(13)14/h1-4H,5H2,(H2,13,14)
InChIKeySCJZPVBYOGHFIZ-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.20
Rot. Bonds3

About (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate

(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2357135) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2357135
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESNC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(15)16-5-8(13)14/h1-4H,5H2,(H2,13,14)
InChIKeySCJZPVBYOGHFIZ-UHFFFAOYSA-N
XLogP2.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.20
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
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761390
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3889561
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395272
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760936

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 2357135) is (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate is NC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SCJZPVBYOGHFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(15)16-5-8(13)14/h1-4H,5H2,(H2,13,14).
What are the key properties of (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate?
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 269.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2357135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).