methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate

C19H14N2O2S — CID 66995115

IUPACmethyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-c3cccc(N)c3)c(C#N)c2)s1
InChIInChI=1S/C19H14N2O2S/c1-23-19(22)18-8-7-17(24-18)13-5-6-16(14(9-13)11-20)12-3-2-4-15(21)10-12/h2-10H,21H2,1H3
InChIKeyATYJHWVLKFPKMD-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.32
Rot. Bonds3

About methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate

methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate (PubChem CID 66995115) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate
PubChem CID66995115
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Namemethyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-c3cccc(N)c3)c(C#N)c2)s1
InChIInChI=1S/C19H14N2O2S/c1-23-19(22)18-8-7-17(24-18)13-5-6-16(14(9-13)11-20)12-3-2-4-15(21)10-12/h2-10H,21H2,1H3
InChIKeyATYJHWVLKFPKMD-UHFFFAOYSA-N
XLogP4.32
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate (CID 66995115) is methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccc(-c3cccc(N)c3)c(C#N)c2)s1.
What is the InChIKey of methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate?
The InChIKey is ATYJHWVLKFPKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c1-23-19(22)18-8-7-17(24-18)13-5-6-16(14(9-13)11-20)12-3-2-4-15(21)10-12/h2-10H,21H2,1H3.
What are the key properties of methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate?
methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-aminophenyl)-3-cyanophenyl]thiophene-2-carboxylate is sourced from PubChem (CID 66995115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).