methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate

C18H18N2O5S — CID 16561123

IUPACmethyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2c(=O)oc3ccccc32)sc(C)c1C
InChIInChI=1S/C18H18N2O5S/c1-10-11(2)26-16(15(10)17(22)24-3)19-14(21)8-9-20-12-6-4-5-7-13(12)25-18(20)23/h4-7H,8-9H2,1-3H3,(H,19,21)
InChIKeyVAKVXPJUFUZYOC-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.09
Rot. Bonds5

About methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 16561123) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID16561123
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCn2c(=O)oc3ccccc32)sc(C)c1C
InChIInChI=1S/C18H18N2O5S/c1-10-11(2)26-16(15(10)17(22)24-3)19-14(21)8-9-20-12-6-4-5-7-13(12)25-18(20)23/h4-7H,8-9H2,1-3H3,(H,19,21)
InChIKeyVAKVXPJUFUZYOC-UHFFFAOYSA-N
XLogP3.09
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
ethyl 2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-5-[(2-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17321942
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566781
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 17321915
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
ethyl 4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzoate
CID 4805932
N-(2-acetamido-5-chlorophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 47086338
methyl 5,5,7,7-tetramethyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952522
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate (CID 16561123) is methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCn2c(=O)oc3ccccc32)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is VAKVXPJUFUZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-10-11(2)26-16(15(10)17(22)24-3)19-14(21)8-9-20-12-6-4-5-7-13(12)25-18(20)23/h4-7H,8-9H2,1-3H3,(H,19,21).
What are the key properties of methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 16561123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).