[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C18H20FNO3S — CID 9309654

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H20FNO3S/c1-12(17(21)20-8-4-2-3-5-9-20)23-18(22)16-11-13-10-14(19)6-7-15(13)24-16/h6-7,10-12H,2-5,8-9H2,1H3/t12-/m0/s1
InChIKeyXBGWFQZARQLVIL-LBPRGKRZSA-N
MW349.43 g/mol
LogP3.99
Rot. Bonds3

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309654) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309654
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N1CCCCCC1
InChIInChI=1S/C18H20FNO3S/c1-12(17(21)20-8-4-2-3-5-9-20)23-18(22)16-11-13-10-14(19)6-7-15(13)24-16/h6-7,10-12H,2-5,8-9H2,1H3/t12-/m0/s1
InChIKeyXBGWFQZARQLVIL-LBPRGKRZSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309655
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415768
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309595
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513779
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029436
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119518600
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309649
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309654) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N1CCCCCC1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is XBGWFQZARQLVIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12(17(21)20-8-4-2-3-5-9-20)23-18(22)16-11-13-10-14(19)6-7-15(13)24-16/h6-7,10-12H,2-5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).