[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate

C20H17NO3S — CID 55342775

IUPAC[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)s1
InChIInChI=1S/C20H17NO3S/c1-14-10-11-18(25-14)20(23)24-17-9-5-8-16(12-17)19(22)21-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,22)
InChIKeyPLIDGSPQWRCCHC-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.21
Rot. Bonds5

About [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate

[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate (PubChem CID 55342775) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
PubChem CID55342775
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)s1
InChIInChI=1S/C20H17NO3S/c1-14-10-11-18(25-14)20(23)24-17-9-5-8-16(12-17)19(22)21-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,22)
InChIKeyPLIDGSPQWRCCHC-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylcarbamoyl)phenyl] 3,5-difluorobenzoate
CID 8879154
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
[3-(benzylcarbamoyl)phenyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55343003
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
[3-(benzylcarbamoyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 8879306
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55478627
N-[(3-hydroxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 47292096
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate (CID 55342775) is [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)s1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate?
The InChIKey is PLIDGSPQWRCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-14-10-11-18(25-14)20(23)24-17-9-5-8-16(12-17)19(22)21-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,22).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate?
[3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 55342775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).