methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate

C16H16N2O2S — CID 155784008

IUPACmethyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1/N=C1\CCCN1c1ccccc1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)13-9-11-21-15(13)17-14-8-5-10-18(14)12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3/b17-14+
InChIKeySJXIQQWCTQXDJO-SAPNQHFASA-N
MW300.38 g/mol
LogP3.87
Rot. Bonds3

About methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate

methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate (PubChem CID 155784008) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
PubChem CID155784008
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1/N=C1\CCCN1c1ccccc1
InChIInChI=1S/C16H16N2O2S/c1-20-16(19)13-9-11-21-15(13)17-14-8-5-10-18(14)12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3/b17-14+
InChIKeySJXIQQWCTQXDJO-SAPNQHFASA-N
XLogP3.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate (CID 155784008) is methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate is COC(=O)c1ccsc1/N=C1\CCCN1c1ccccc1.
What is the InChIKey of methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
The InChIKey is SJXIQQWCTQXDJO-SAPNQHFASA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-16(19)13-9-11-21-15(13)17-14-8-5-10-18(14)12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3/b17-14+.
What are the key properties of methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate is sourced from PubChem (CID 155784008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).