[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C17H19NO3S — CID 7887409

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2s1)C(=O)NC1CCCC1
InChIInChI=1S/C17H19NO3S/c1-11(16(19)18-13-7-3-4-8-13)21-17(20)15-10-12-6-2-5-9-14(12)22-15/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyITMSKESHRASRHL-NSHDSACASA-N
MW317.41 g/mol
LogP3.51
Rot. Bonds4

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 7887409) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID7887409
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2s1)C(=O)NC1CCCC1
InChIInChI=1S/C17H19NO3S/c1-11(16(19)18-13-7-3-4-8-13)21-17(20)15-10-12-6-2-5-9-14(12)22-15/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyITMSKESHRASRHL-NSHDSACASA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 55316672
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508382
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666350
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625247
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 18079452

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 7887409) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2ccccc2s1)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is ITMSKESHRASRHL-NSHDSACASA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(16(19)18-13-7-3-4-8-13)21-17(20)15-10-12-6-2-5-9-14(12)22-15/h2,5-6,9-11,13H,3-4,7-8H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7887409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).