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

C22H26N2O5S — CID 56523428

IUPACmethyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCC(=O)c1cc(C)sc1C
InChIInChI=1S/C22H26N2O5S/c1-14-12-17(15(2)30-14)20(25)6-7-21(26)23-19-5-4-16(13-18(19)22(27)28-3)24-8-10-29-11-9-24/h4-5,12-13H,6-11H2,1-3H3,(H,23,26)
InChIKeyJEUUWBCSMYOLTN-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.59
Rot. Bonds7

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

methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate (PubChem CID 56523428) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate
PubChem CID56523428
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCC(=O)c1cc(C)sc1C
InChIInChI=1S/C22H26N2O5S/c1-14-12-17(15(2)30-14)20(25)6-7-21(26)23-19-5-4-16(13-18(19)22(27)28-3)24-8-10-29-11-9-24/h4-5,12-13H,6-11H2,1-3H3,(H,23,26)
InChIKeyJEUUWBCSMYOLTN-UHFFFAOYSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-(4-methylpentanoylamino)-5-morpholin-4-ylbenzoate
CID 134033506
methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970
methyl 2-[[2-(methylamino)acetyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840940
methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840926
methyl 2-[3-(2-aminophenyl)propanoylamino]-5-morpholin-4-ylbenzoate
CID 120612237
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 120595061
4-(5-methylthiophen-2-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 55795204
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
methyl 2-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-5-morpholin-4-ylbenzoate
CID 56523034
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
CID 120502747
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55515442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate (CID 56523428) is methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCC(=O)c1cc(C)sc1C.
What is the InChIKey of methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate?
The InChIKey is JEUUWBCSMYOLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-12-17(15(2)30-14)20(25)6-7-21(26)23-19-5-4-16(13-18(19)22(27)28-3)24-8-10-29-11-9-24/h4-5,12-13H,6-11H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate?
methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 56523428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).