methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate

C17H17NO4S — CID 91817348

IUPACmethyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCc2ccc(C(C)=O)s2)cc1
InChIInChI=1S/C17H17NO4S/c1-11(19)15-8-7-14(23-15)9-10-18-16(20)12-3-5-13(6-4-12)17(21)22-2/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyKGFZRJRHQLOCOB-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.71
Rot. Bonds6

About methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate (PubChem CID 91817348) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate
PubChem CID91817348
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCc2ccc(C(C)=O)s2)cc1
InChIInChI=1S/C17H17NO4S/c1-11(19)15-8-7-14(23-15)9-10-18-16(20)12-3-5-13(6-4-12)17(21)22-2/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyKGFZRJRHQLOCOB-UHFFFAOYSA-N
XLogP2.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
N-[2-(5-acetylthiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 91817323
N-[2-(5-acetylthiophen-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 91817346
methyl 4-[2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethylcarbamoyl]benzoate
CID 155801169
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
N-[2-(5-acetylthiophen-2-yl)ethyl]cyclobutanecarboxamide
CID 91817317
methyl 4-[2-[[4-(ethylsulfanylmethyl)benzoyl]amino]ethyl]benzoate
CID 55870970
N-[2-(5-acetylthiophen-2-yl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 91817354
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate (CID 91817348) is methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCc2ccc(C(C)=O)s2)cc1.
What is the InChIKey of methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate?
The InChIKey is KGFZRJRHQLOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11(19)15-8-7-14(23-15)9-10-18-16(20)12-3-5-13(6-4-12)17(21)22-2/h3-8H,9-10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate has a molecular weight of 331.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 91817348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).