2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

C19H19NO5S — CID 119240889

IUPAC2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1c(C(=O)Nc2cccc(CSCC(=O)O)c2)oc2c1C(=O)CCC2
InChIInChI=1S/C19H19NO5S/c1-11-17-14(21)6-3-7-15(17)25-18(11)19(24)20-13-5-2-4-12(8-13)9-26-10-16(22)23/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyFVZVTTXHOAYVTG-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.68
Rot. Bonds6

About 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240889) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240889
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1c(C(=O)Nc2cccc(CSCC(=O)O)c2)oc2c1C(=O)CCC2
InChIInChI=1S/C19H19NO5S/c1-11-17-14(21)6-3-7-15(17)25-18(11)19(24)20-13-5-2-4-12(8-13)9-26-10-16(22)23/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyFVZVTTXHOAYVTG-UHFFFAOYSA-N
XLogP3.68
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]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-[4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]propanoic acid
CID 71915468
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51956516
N-(1-benzyl-1,2,4-triazol-3-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51120679
2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240638
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 60506878
(4E)-3-methyl-N-(3-methylphenyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161861
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 60509343
5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 167942849
(4E)-N-(3-methoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159959
5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246315
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 55901898

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 119240889) is 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is Cc1c(C(=O)Nc2cccc(CSCC(=O)O)c2)oc2c1C(=O)CCC2.
What is the InChIKey of 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is FVZVTTXHOAYVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-11-17-14(21)6-3-7-15(17)25-18(11)19(24)20-13-5-2-4-12(8-13)9-26-10-16(22)23/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 373.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).