ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate

C14H13ClFNO3S — CID 61344226

IUPACethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H13ClFNO3S/c1-3-20-14(19)7(2)17-13(18)12-11(15)9-5-4-8(16)6-10(9)21-12/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyFJFSAHJLLIXPSA-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate

ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate (PubChem CID 61344226) has the molecular formula C14H13ClFNO3S and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
PubChem CID61344226
Molecular FormulaC14H13ClFNO3S
Molecular Weight329.78 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H13ClFNO3S/c1-3-20-14(19)7(2)17-13(18)12-11(15)9-5-4-8(16)6-10(9)21-12/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyFJFSAHJLLIXPSA-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
ethyl 2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 78969683
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate (CID 61344226) is ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate?
The InChIKey is FJFSAHJLLIXPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3S/c1-3-20-14(19)7(2)17-13(18)12-11(15)9-5-4-8(16)6-10(9)21-12/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate?
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate has a molecular weight of 329.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 61344226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).