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

C14H14FNO4S — CID 43408404

IUPACmethyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C14H14FNO4S/c1-7-11-8(15)4-3-5-10(11)21-12(7)13(18)16-9(6-17)14(19)20-2/h3-5,9,17H,6H2,1-2H3,(H,16,18)
InChIKeyDDRRZGULXIVGPA-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.61
Rot. Bonds4

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

methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate (PubChem CID 43408404) has the molecular formula C14H14FNO4S and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
PubChem CID43408404
Molecular FormulaC14H14FNO4S
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Namemethyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C14H14FNO4S/c1-7-11-8(15)4-3-5-10(11)21-12(7)13(18)16-9(6-17)14(19)20-2/h3-5,9,17H,6H2,1-2H3,(H,16,18)
InChIKeyDDRRZGULXIVGPA-UHFFFAOYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564324
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate (CID 43408404) is methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The InChIKey is DDRRZGULXIVGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4S/c1-7-11-8(15)4-3-5-10(11)21-12(7)13(18)16-9(6-17)14(19)20-2/h3-5,9,17H,6H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate has a molecular weight of 311.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 43408404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).