methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate

C20H23N3O3S — CID 155783982

IUPACmethyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1/N=C1\CCCN1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-25-20(24)17-8-14-27-19(17)21-18-3-2-9-23(18)16-6-4-15(5-7-16)22-10-12-26-13-11-22/h4-8,14H,2-3,9-13H2,1H3/b21-18+
InChIKeyOKURBPZLCCWWGT-DYTRJAOYSA-N
MW385.49 g/mol
LogP3.70
Rot. Bonds4

About methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate

methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate (PubChem CID 155783982) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate
PubChem CID155783982
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Namemethyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1/N=C1\CCCN1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-25-20(24)17-8-14-27-19(17)21-18-3-2-9-23(18)16-6-4-15(5-7-16)22-10-12-26-13-11-22/h4-8,14H,2-3,9-13H2,1H3/b21-18+
InChIKeyOKURBPZLCCWWGT-DYTRJAOYSA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate (CID 155783982) is methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1/N=C1\CCCN1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate?
The InChIKey is OKURBPZLCCWWGT-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-20(24)17-8-14-27-19(17)21-18-3-2-9-23(18)16-6-4-15(5-7-16)22-10-12-26-13-11-22/h4-8,14H,2-3,9-13H2,1H3/b21-18+.
What are the key properties of methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate?
methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate is sourced from PubChem (CID 155783982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).