2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid

C16H17NO4S — CID 119210339

IUPAC2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C16H17NO4S/c18-15(19)8-13-10-22-6-5-17(13)16(20)12-7-11-3-1-2-4-14(11)21-9-12/h1-4,7,13H,5-6,8-10H2,(H,18,19)
InChIKeyALZIKZZVXRECEG-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.88
Rot. Bonds3

About 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210339) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210339
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1=Cc2ccccc2OC1
InChIInChI=1S/C16H17NO4S/c18-15(19)8-13-10-22-6-5-17(13)16(20)12-7-11-3-1-2-4-14(11)21-9-12/h1-4,7,13H,5-6,8-10H2,(H,18,19)
InChIKeyALZIKZZVXRECEG-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2H-chromen-3-yl-(2-methylpiperidin-1-yl)methanone
CID 22578416
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210339) is 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C1=Cc2ccccc2OC1.
What is the InChIKey of 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is ALZIKZZVXRECEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-15(19)8-13-10-22-6-5-17(13)16(20)12-7-11-3-1-2-4-14(11)21-9-12/h1-4,7,13H,5-6,8-10H2,(H,18,19).
What are the key properties of 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-chromene-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).