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

C18H21NO5S — CID 55618908

IUPACmethyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCC(=O)c2cc(C)sc2C)oc1C
InChIInChI=1S/C18H21NO5S/c1-10-7-15(12(3)25-10)16(20)5-6-17(21)19-9-13-8-14(11(2)24-13)18(22)23-4/h7-8H,5-6,9H2,1-4H3,(H,19,21)
InChIKeyKLMUBPYPKCJWIN-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.33
Rot. Bonds7

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

methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 55618908) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID55618908
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCC(=O)c2cc(C)sc2C)oc1C
InChIInChI=1S/C18H21NO5S/c1-10-7-15(12(3)25-10)16(20)5-6-17(21)19-9-13-8-14(11(2)24-13)18(22)23-4/h7-8H,5-6,9H2,1-4H3,(H,19,21)
InChIKeyKLMUBPYPKCJWIN-UHFFFAOYSA-N
XLogP3.33
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
5-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024303
methyl 5-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119731037
5-[[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687185
N-(2-aminoethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide;hydrochloride
CID 119383494
4-(2,5-dimethylthiophen-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanamide
CID 87041467
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate
CID 119042143
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 78867396
4-(2,5-dimethylthiophen-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-oxobutanamide
CID 43009505
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2529350

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 55618908) is methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)CCC(=O)c2cc(C)sc2C)oc1C.
What is the InChIKey of methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is KLMUBPYPKCJWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-10-7-15(12(3)25-10)16(20)5-6-17(21)19-9-13-8-14(11(2)24-13)18(22)23-4/h7-8H,5-6,9H2,1-4H3,(H,19,21).
What are the key properties of methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 55618908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).