methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate

C16H17NO3S — CID 746923

IUPACmethyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C
InChIInChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyQSNASKZXAYHZGL-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate

methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate (PubChem CID 746923) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
PubChem CID746923
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C
InChIInChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyQSNASKZXAYHZGL-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
Thiophene-2
CID 1740847
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 540569

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate (CID 746923) is methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(C)=O)sc(Cc2ccccc2)c1C.
What is the InChIKey of methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate?
The InChIKey is QSNASKZXAYHZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate?
methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 746923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).