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

C15H15FN2O4S — CID 43029439

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H15FN2O4S/c1-3-17-15(21)18-13(19)8(2)22-14(20)12-7-9-6-10(16)4-5-11(9)23-12/h4-8H,3H2,1-2H3,(H2,17,18,19,21)
InChIKeyFAIXCRUFXOJHQR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.43
Rot. Bonds4

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 43029439) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID43029439
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H15FN2O4S/c1-3-17-15(21)18-13(19)8(2)22-14(20)12-7-9-6-10(16)4-5-11(9)23-12/h4-8H,3H2,1-2H3,(H2,17,18,19,21)
InChIKeyFAIXCRUFXOJHQR-UHFFFAOYSA-N
XLogP2.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309649
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309642
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424773
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 16512861
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 41226602
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309595
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309655
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309654
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 43029439) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is FAIXCRUFXOJHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-3-17-15(21)18-13(19)8(2)22-14(20)12-7-9-6-10(16)4-5-11(9)23-12/h4-8H,3H2,1-2H3,(H2,17,18,19,21).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43029439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).