methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate

C18H19NO4S — CID 26886717

IUPACmethyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C18H19NO4S/c1-11-9-15(12(2)24-11)16(20)7-8-17(21)19-14-6-4-5-13(10-14)18(22)23-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,21)
InChIKeyQMOMAPNRUOCECS-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.75
Rot. Bonds6

About methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate

methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate (PubChem CID 26886717) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
PubChem CID26886717
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCC(=O)c2cc(C)sc2C)c1
InChIInChI=1S/C18H19NO4S/c1-11-9-15(12(2)24-11)16(20)7-8-17(21)19-14-6-4-5-13(10-14)18(22)23-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,21)
InChIKeyQMOMAPNRUOCECS-UHFFFAOYSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(2,5-dimethylthiophene-3-carbonyl)amino]benzoate
CID 17417091
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 27700487
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
N-(3,5-dimethoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 17426438
N-(3-chloro-4-methoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2469868
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 7969004
4-(2,5-dimethylthiophen-3-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxobutanamide
CID 24639800
4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18229917
4-(2,5-dimethylthiophen-3-yl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxobutanamide
CID 46518580
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
CID 24535621

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate (CID 26886717) is methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CCC(=O)c2cc(C)sc2C)c1.
What is the InChIKey of methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is QMOMAPNRUOCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-9-15(12(2)24-11)16(20)7-8-17(21)19-14-6-4-5-13(10-14)18(22)23-3/h4-6,9-10H,7-8H2,1-3H3,(H,19,21).
What are the key properties of methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate?
methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 26886717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).