methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate

C14H10N2O3S — CID 2808363

IUPACmethyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H10N2O3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,1H3,(H,16,17)
InChIKeyUHCINAHYVLKPIH-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.66
Rot. Bonds3

About methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate

methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 2808363) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate
PubChem CID2808363
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Namemethyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H10N2O3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,1H3,(H,16,17)
InChIKeyUHCINAHYVLKPIH-UHFFFAOYSA-N
XLogP2.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate (CID 2808363) is methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is UHCINAHYVLKPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2808363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).