[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H20FNO3S — CID 2665609

IUPAC[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1csc2c1CCCC2)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-12(13-6-8-14(20)9-7-13)21-18(22)10-24-19(23)16-11-25-17-5-3-2-4-15(16)17/h6-9,11-12H,2-5,10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyOCVGPUAPRBONJP-LBPRGKRZSA-N
MW361.44 g/mol
LogP3.80
Rot. Bonds5

About [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2665609) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2665609
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1csc2c1CCCC2)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-12(13-6-8-14(20)9-7-13)21-18(22)10-24-19(23)16-11-25-17-5-3-2-4-15(16)17/h6-9,11-12H,2-5,10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyOCVGPUAPRBONJP-LBPRGKRZSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2665609) is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@H](NC(=O)COC(=O)c1csc2c1CCCC2)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OCVGPUAPRBONJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-12(13-6-8-14(20)9-7-13)21-18(22)10-24-19(23)16-11-25-17-5-3-2-4-15(16)17/h6-9,11-12H,2-5,10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2665609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).