methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate

C15H16FNO3S — CID 51681533

IUPACmethyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc2c(F)cccc2s1)C(C)C
InChIInChI=1S/C15H16FNO3S/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-10(16)5-4-6-11(9)21-12/h4-8,13H,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyXMNZYSZIMJGXDU-CYBMUJFWSA-N
MW309.36 g/mol
LogP2.97
Rot. Bonds4

About methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate

methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 51681533) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
PubChem CID51681533
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Namemethyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cc2c(F)cccc2s1)C(C)C
InChIInChI=1S/C15H16FNO3S/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-10(16)5-4-6-11(9)21-12/h4-8,13H,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyXMNZYSZIMJGXDU-CYBMUJFWSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2R)-1-methoxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 30481509
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 103850889
4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 115744570
N-(dicyclopropylmethyl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 30372793
4-fluoro-N-[(1R)-1-pyridin-2-ylethyl]-1-benzothiophene-2-carboxamide
CID 9118932
N-[1-(3-acetamidophenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43057862
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108110
4-fluoro-1-benzothiophene-2-carbonyl chloride
CID 119087029
4-fluoro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 31509000
4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
methyl 2-fluoro-5-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 30469108
4-fluoro-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 55028026

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate (CID 51681533) is methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)c1cc2c(F)cccc2s1)C(C)C.
What is the InChIKey of methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is XMNZYSZIMJGXDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-10(16)5-4-6-11(9)21-12/h4-8,13H,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate?
methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 309.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 51681533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).