[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

C18H16ClNO3S2 — CID 8936688

IUPAC[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)NCCc1cccs1
InChIInChI=1S/C18H16ClNO3S2/c1-11(17(21)20-9-8-12-5-4-10-24-12)23-18(22)16-15(19)13-6-2-3-7-14(13)25-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyPPZCHQRDZWYYOR-LLVKDONJSA-N
MW393.92 g/mol
LogP4.52
Rot. Bonds6

About [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate

[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8936688) has the molecular formula C18H16ClNO3S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8936688
Molecular FormulaC18H16ClNO3S2
Molecular Weight393.92 g/mol
Exact Mass393.03
IUPAC Name[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)NCCc1cccs1
InChIInChI=1S/C18H16ClNO3S2/c1-11(17(21)20-9-8-12-5-4-10-24-12)23-18(22)16-15(19)13-6-2-3-7-14(13)25-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyPPZCHQRDZWYYOR-LLVKDONJSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55384969
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824744
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824754
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760921
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8517600
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2563938

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8936688) is [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1sc2ccccc2c1Cl)C(=O)NCCc1cccs1.
What is the InChIKey of [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is PPZCHQRDZWYYOR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClNO3S2/c1-11(17(21)20-9-8-12-5-4-10-24-12)23-18(22)16-15(19)13-6-2-3-7-14(13)25-16/h2-7,10-11H,8-9H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 393.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8936688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).