2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid

C17H19NO4S — CID 119211060

IUPAC2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1c(C(=O)N2CCSCC2CC(=O)O)oc2c(C)cccc12
InChIInChI=1S/C17H19NO4S/c1-10-4-3-5-13-11(2)16(22-15(10)13)17(21)18-6-7-23-9-12(18)8-14(19)20/h3-5,12H,6-9H2,1-2H3,(H,19,20)
InChIKeyKRNQYFGJSZFBFJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.08
Rot. Bonds3

About 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119211060) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119211060
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1c(C(=O)N2CCSCC2CC(=O)O)oc2c(C)cccc12
InChIInChI=1S/C17H19NO4S/c1-10-4-3-5-13-11(2)16(22-15(10)13)17(21)18-6-7-23-9-12(18)8-14(19)20/h3-5,12H,6-9H2,1-2H3,(H,19,20)
InChIKeyKRNQYFGJSZFBFJ-UHFFFAOYSA-N
XLogP3.08
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119211060) is 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid is Cc1c(C(=O)N2CCSCC2CC(=O)O)oc2c(C)cccc12.
What is the InChIKey of 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is KRNQYFGJSZFBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-4-3-5-13-11(2)16(22-15(10)13)17(21)18-6-7-23-9-12(18)8-14(19)20/h3-5,12H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,7-dimethyl-1-benzofuran-2-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119211060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).