2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid

C18H21FN2O4S — CID 129476856

IUPAC2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1c(C(=O)N2CCO[C@@H](CN(C)CC(=O)O)C2)sc2ccc(F)cc12
InChIInChI=1S/C18H21FN2O4S/c1-11-14-7-12(19)3-4-15(14)26-17(11)18(24)21-5-6-25-13(9-21)8-20(2)10-16(22)23/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyWAJXAOSCLWSOJD-ZDUSSCGKSA-N
MW380.44 g/mol
LogP2.21
Rot. Bonds5

About 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid

2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 129476856) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID129476856
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1c(C(=O)N2CCO[C@@H](CN(C)CC(=O)O)C2)sc2ccc(F)cc12
InChIInChI=1S/C18H21FN2O4S/c1-11-14-7-12(19)3-4-15(14)26-17(11)18(24)21-5-6-25-13(9-21)8-20(2)10-16(22)23/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyWAJXAOSCLWSOJD-ZDUSSCGKSA-N
XLogP2.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(2R)-4-(1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129343303
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788
2-[[4-(5-chlorothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 128972799
2-[[(2S)-4-(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129346778
2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 128992651
2-[[4-[1-(4-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120607070
2-[[4-[[(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122012595
2-[[(2R)-4-(5,6-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476430
(3R)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 94467335
2-[[4-[2-(2-fluorophenyl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 128966246
2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122073549
2-[[4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120606955

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid (CID 129476856) is 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid is Cc1c(C(=O)N2CCO[C@@H](CN(C)CC(=O)O)C2)sc2ccc(F)cc12.
What is the InChIKey of 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is WAJXAOSCLWSOJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-11-14-7-12(19)3-4-15(14)26-17(11)18(24)21-5-6-25-13(9-21)8-20(2)10-16(22)23/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 380.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 129476856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).