2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid

C18H18N2O4S — CID 120520635

IUPAC2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C18H18N2O4S/c21-17(22)10-14-12-25-9-8-20(14)18(23)13-6-7-16(19-11-13)24-15-4-2-1-3-5-15/h1-7,11,14H,8-10,12H2,(H,21,22)
InChIKeyUCMZDLOPYOPRMA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 120520635) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID120520635
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C18H18N2O4S/c21-17(22)10-14-12-25-9-8-20(14)18(23)13-6-7-16(19-11-13)24-15-4-2-1-3-5-15/h1-7,11,14H,8-10,12H2,(H,21,22)
InChIKeyUCMZDLOPYOPRMA-UHFFFAOYSA-N
XLogP2.91
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520631
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210977
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520600
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 120520635) is 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is UCMZDLOPYOPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(22)10-14-12-25-9-8-20(14)18(23)13-6-7-16(19-11-13)24-15-4-2-1-3-5-15/h1-7,11,14H,8-10,12H2,(H,21,22).
What are the key properties of 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 358.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).