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

C16H17NO4S — CID 124697788

IUPAC2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
SMILESCc1c(C(=O)N2CCO[C@@H](CC(=O)O)C2)sc2ccccc12
InChIInChI=1S/C16H17NO4S/c1-10-12-4-2-3-5-13(12)22-15(10)16(20)17-6-7-21-11(9-17)8-14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyKXZUPXGMPXFUEC-NSHDSACASA-N
MW319.38 g/mol
LogP2.53
Rot. Bonds3

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

2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 124697788) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
PubChem CID124697788
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
SMILESCc1c(C(=O)N2CCO[C@@H](CC(=O)O)C2)sc2ccccc12
InChIInChI=1S/C16H17NO4S/c1-10-12-4-2-3-5-13(12)22-15(10)16(20)17-6-7-21-11(9-17)8-14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyKXZUPXGMPXFUEC-NSHDSACASA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 124515375
2-[(2S)-4-(3,7-dimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697653
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
2-[4-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 119247628
2-[4-(4-methylthiadiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 66420176
2-[4-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]morpholin-2-yl]acetic acid
CID 119248743
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
2-[4-[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]morpholin-2-yl]acetic acid
CID 119248261
2-[[(2S)-4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 129476856
2-[4-(5-ethylthiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421949
2-[(2S)-4-(3-propan-2-ylthiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124682778

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid (CID 124697788) is 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid is Cc1c(C(=O)N2CCO[C@@H](CC(=O)O)C2)sc2ccccc12.
What is the InChIKey of 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is KXZUPXGMPXFUEC-NSHDSACASA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-12-4-2-3-5-13(12)22-15(10)16(20)17-6-7-21-11(9-17)8-14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 124697788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).