methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate

C20H17NO3S — CID 72719559

IUPACmethyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccccc2-c2ccsc2)cc1
InChIInChI=1S/C20H17NO3S/c1-24-20(23)15-8-6-14(7-9-15)19(22)21-12-16-4-2-3-5-18(16)17-10-11-25-13-17/h2-11,13H,12H2,1H3,(H,21,22)
InChIKeyCZQZVXJDBJJQJK-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.13
Rot. Bonds5

About methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate

methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate (PubChem CID 72719559) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate
PubChem CID72719559
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccccc2-c2ccsc2)cc1
InChIInChI=1S/C20H17NO3S/c1-24-20(23)15-8-6-14(7-9-15)19(22)21-12-16-4-2-3-5-18(16)17-10-11-25-13-17/h2-11,13H,12H2,1H3,(H,21,22)
InChIKeyCZQZVXJDBJJQJK-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate (CID 72719559) is methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2ccccc2-c2ccsc2)cc1.
What is the InChIKey of methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate?
The InChIKey is CZQZVXJDBJJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-24-20(23)15-8-6-14(7-9-15)19(22)21-12-16-4-2-3-5-18(16)17-10-11-25-13-17/h2-11,13H,12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate?
methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate has a molecular weight of 351.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-thiophen-3-ylphenyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 72719559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).