[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H13ClFNO3S2 — CID 8762596

IUPAC[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl)c1cccs1
InChIInChI=1S/C17H13ClFNO3S2/c1-9(12-3-2-6-24-12)20-14(21)8-23-17(22)16-15(18)11-5-4-10(19)7-13(11)25-16/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyZMERHGNRASXNNN-SECBINFHSA-N
MW397.88 g/mol
LogP4.79
Rot. Bonds5

About [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8762596) has the molecular formula C17H13ClFNO3S2 and a molecular weight of 397.88 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8762596
Molecular FormulaC17H13ClFNO3S2
Molecular Weight397.88 g/mol
Exact Mass397.00
IUPAC Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl)c1cccs1
InChIInChI=1S/C17H13ClFNO3S2/c1-9(12-3-2-6-24-12)20-14(21)8-23-17(22)16-15(18)11-5-4-10(19)7-13(11)25-16/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyZMERHGNRASXNNN-SECBINFHSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4241051
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
2-(2,4-difluorophenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 31849974
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-amino-5-chlorobenzoate
CID 17395295
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693360
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 8762596) is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is C[C@@H](NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZMERHGNRASXNNN-SECBINFHSA-N. The full InChI is InChI=1S/C17H13ClFNO3S2/c1-9(12-3-2-6-24-12)20-14(21)8-23-17(22)16-15(18)11-5-4-10(19)7-13(11)25-16/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 397.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8762596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).