2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid

C15H21NO4S — CID 104569405

IUPAC2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)CSCC(=O)O
InChIInChI=1S/C15H21NO4S/c1-9-4-10-11(5-15(2,3)6-12(10)20-9)16-13(17)7-21-8-14(18)19/h4,11H,5-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKDGQHVKODCQPDB-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid (PubChem CID 104569405) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid
PubChem CID104569405
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)CSCC(=O)O
InChIInChI=1S/C15H21NO4S/c1-9-4-10-11(5-15(2,3)6-12(10)20-9)16-13(17)7-21-8-14(18)19/h4,11H,5-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKDGQHVKODCQPDB-UHFFFAOYSA-N
XLogP2.54
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid (CID 104569405) is 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid?
The InChIKey is KDGQHVKODCQPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9-4-10-11(5-15(2,3)6-12(10)20-9)16-13(17)7-21-8-14(18)19/h4,11H,5-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid has a molecular weight of 311.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).