2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid

C15H17NO4S — CID 119242689

IUPAC2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)oc2c(C)cccc12
InChIInChI=1S/C15H17NO4S/c1-9-4-3-5-11-10(2)14(20-13(9)11)15(19)16-6-7-21-8-12(17)18/h3-5H,6-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyXJRXOXRMGMEZJK-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.60
Rot. Bonds6

About 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242689) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242689
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)oc2c(C)cccc12
InChIInChI=1S/C15H17NO4S/c1-9-4-3-5-11-10(2)14(20-13(9)11)15(19)16-6-7-21-8-12(17)18/h3-5H,6-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyXJRXOXRMGMEZJK-UHFFFAOYSA-N
XLogP2.60
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119504301
3,7-dimethyl-N-[2-(N-methylanilino)ethyl]-1-benzofuran-2-carboxamide
CID 55996601
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 47366244
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241919
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
N'-benzoyl-3,7-dimethyl-1-benzofuran-2-carbohydrazide
CID 60564685
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
3,7-dimethyl-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119538086
2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241326
1-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176798
3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide
CID 86779911
2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99606154

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242689) is 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1c(C(=O)NCCSCC(=O)O)oc2c(C)cccc12.
What is the InChIKey of 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is XJRXOXRMGMEZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9-4-3-5-11-10(2)14(20-13(9)11)15(19)16-6-7-21-8-12(17)18/h3-5H,6-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).