2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid

C16H19NO4S — CID 125153005

IUPAC2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CN(C(=O)[C@H]2SCCc3ccccc32)CCO1
InChIInChI=1S/C16H19NO4S/c18-14(19)9-12-10-17(6-7-21-12)16(20)15-13-4-2-1-3-11(13)5-8-22-15/h1-4,12,15H,5-10H2,(H,18,19)/t12-,15+/m1/s1
InChIKeyRRBVANZKWJLELL-DOMZBBRYSA-N
MW321.40 g/mol
LogP1.72
Rot. Bonds3

About 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid

2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 125153005) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
PubChem CID125153005
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CN(C(=O)[C@H]2SCCc3ccccc32)CCO1
InChIInChI=1S/C16H19NO4S/c18-14(19)9-12-10-17(6-7-21-12)16(20)15-13-4-2-1-3-11(13)5-8-22-15/h1-4,12,15H,5-10H2,(H,18,19)/t12-,15+/m1/s1
InChIKeyRRBVANZKWJLELL-DOMZBBRYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid with MolForge

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Related Compounds

3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
2-[(2R)-4-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]morpholin-2-yl]acetic acid
CID 124704916
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
2-[(2R)-4-[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]morpholin-2-yl]acetic acid
CID 124515413
2-[(2S)-4-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133990
2-[(2R)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132391
2-[(2R)-4-[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]morpholin-2-yl]acetic acid
CID 125119321
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130
2-(4-phenoxycarbonylmorpholin-2-yl)acetic acid
CID 66435355
2-[4-(3-phenylprop-2-ynoyl)morpholin-2-yl]acetic acid
CID 66433018
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid (CID 125153005) is 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid is O=C(O)C[C@@H]1CN(C(=O)[C@H]2SCCc3ccccc32)CCO1.
What is the InChIKey of 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is RRBVANZKWJLELL-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-14(19)9-12-10-17(6-7-21-12)16(20)15-13-4-2-1-3-11(13)5-8-22-15/h1-4,12,15H,5-10H2,(H,18,19)/t12-,15+/m1/s1.
What are the key properties of 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid?
2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 321.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 125153005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).