3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid

C18H21NO4S — CID 167833164

IUPAC3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid
SMILESCc1ccc2scc(CC(=O)NCC3(C(=O)O)CCCOC3)c2c1
InChIInChI=1S/C18H21NO4S/c1-12-3-4-15-14(7-12)13(9-24-15)8-16(20)19-10-18(17(21)22)5-2-6-23-11-18/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyHHGOBMFDCOMIEX-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.75
Rot. Bonds5

About 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid

3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid (PubChem CID 167833164) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid
PubChem CID167833164
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid
SMILESCc1ccc2scc(CC(=O)NCC3(C(=O)O)CCCOC3)c2c1
InChIInChI=1S/C18H21NO4S/c1-12-3-4-15-14(7-12)13(9-24-15)8-16(20)19-10-18(17(21)22)5-2-6-23-11-18/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyHHGOBMFDCOMIEX-UHFFFAOYSA-N
XLogP2.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid (CID 167833164) is 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid is Cc1ccc2scc(CC(=O)NCC3(C(=O)O)CCCOC3)c2c1.
What is the InChIKey of 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid?
The InChIKey is HHGOBMFDCOMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-3-4-15-14(7-12)13(9-24-15)8-16(20)19-10-18(17(21)22)5-2-6-23-11-18/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid?
3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 167833164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).