2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid

C19H22N2O4S — CID 50953738

IUPAC2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid
SMILESCc1ccsc1CNc1ccc(C(=O)N2CCOCC2CC(=O)O)cc1
InChIInChI=1S/C19H22N2O4S/c1-13-6-9-26-17(13)11-20-15-4-2-14(3-5-15)19(24)21-7-8-25-12-16(21)10-18(22)23/h2-6,9,16,20H,7-8,10-12H2,1H3,(H,22,23)
InChIKeyOMOXUSMWAJNHGQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid

2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid (PubChem CID 50953738) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid
PubChem CID50953738
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid
SMILESCc1ccsc1CNc1ccc(C(=O)N2CCOCC2CC(=O)O)cc1
InChIInChI=1S/C19H22N2O4S/c1-13-6-9-26-17(13)11-20-15-4-2-14(3-5-15)19(24)21-7-8-25-12-16(21)10-18(22)23/h2-6,9,16,20H,7-8,10-12H2,1H3,(H,22,23)
InChIKeyOMOXUSMWAJNHGQ-UHFFFAOYSA-N
XLogP2.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid
CID 74243764
2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 124572821
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
CID 95711799
2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)morpholin-3-yl]acetic acid
CID 56907370
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
2-[(3R)-4-[4-(phenoxymethyl)benzoyl]morpholin-3-yl]acetic acid
CID 129469768
2-[4-(2-bromo-3-methylbenzoyl)morpholin-3-yl]acetic acid
CID 107981509
2-[(3R)-4-(3-fluoro-4-methoxybenzoyl)morpholin-3-yl]acetic acid
CID 129381420
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
2-[4-(2-fluoro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 56892320
2-[(3S)-4-(4-pyridin-3-yloxybenzoyl)morpholin-3-yl]acetic acid
CID 129469711

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid (CID 50953738) is 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid is Cc1ccsc1CNc1ccc(C(=O)N2CCOCC2CC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid?
The InChIKey is OMOXUSMWAJNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-6-9-26-17(13)11-20-15-4-2-14(3-5-15)19(24)21-7-8-25-12-16(21)10-18(22)23/h2-6,9,16,20H,7-8,10-12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid?
2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid has a molecular weight of 374.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 50953738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).