methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate

C20H17NO3S — CID 24798556

IUPACmethyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C20H17NO3S/c1-23-18-16(13-25-19(18)20(22)24-2)21-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyXZHRRLJXZPYNMO-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.71
Rot. Bonds5

About methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate

methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate (PubChem CID 24798556) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate
PubChem CID24798556
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C20H17NO3S/c1-23-18-16(13-25-19(18)20(22)24-2)21-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyXZHRRLJXZPYNMO-UHFFFAOYSA-N
XLogP4.71
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate?
The IUPAC name of methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate (CID 24798556) is methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate?
The canonical SMILES for methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate is COC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate?
The InChIKey is XZHRRLJXZPYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-23-18-16(13-25-19(18)20(22)24-2)21-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3.
What are the key properties of methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate?
methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzhydrylideneamino)-3-methoxythiophene-2-carboxylate is sourced from PubChem (CID 24798556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).