2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid

C15H16N2O3S — CID 66443140

IUPAC2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H16N2O3S/c18-14(19)8-11-9-21-6-5-17(11)13-7-10-3-1-2-4-12(10)15(20)16-13/h1-4,7,11H,5-6,8-9H2,(H,16,20)(H,18,19)
InChIKeyIFUJSHDQKIOIRZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.92
Rot. Bonds3

About 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid

2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443140) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66443140
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H16N2O3S/c18-14(19)8-11-9-21-6-5-17(11)13-7-10-3-1-2-4-12(10)15(20)16-13/h1-4,7,11H,5-6,8-9H2,(H,16,20)(H,18,19)
InChIKeyIFUJSHDQKIOIRZ-UHFFFAOYSA-N
XLogP1.92
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
CID 62689067
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443021
3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
CID 115963904
3-piperazin-1-yl-2H-isoquinolin-1-one
CID 54939199
2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 120520582
3-(2,5-diethylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 64979150
2-[4-(6-chloropyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 114335466
2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210876

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid (CID 66443140) is 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is IFUJSHDQKIOIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14(19)8-11-9-21-6-5-17(11)13-7-10-3-1-2-4-12(10)15(20)16-13/h1-4,7,11H,5-6,8-9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).