N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide

C18H21N3O3S — CID 126114114

IUPACN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)c1cccs1
InChIInChI=1S/C18H21N3O3S/c1-23-15-11-14(21-7-3-4-8-21)16(24-2)10-13(15)12-19-20-18(22)17-6-5-9-25-17/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,22)/b19-12+
InChIKeyTUOQIOVKDBQIML-XDHOZWIPSA-N
MW359.45 g/mol
LogP3.13
Rot. Bonds6

About N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide

N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 126114114) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID126114114
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)c1cccs1
InChIInChI=1S/C18H21N3O3S/c1-23-15-11-14(21-7-3-4-8-21)16(24-2)10-13(15)12-19-20-18(22)17-6-5-9-25-17/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,22)/b19-12+
InChIKeyTUOQIOVKDBQIML-XDHOZWIPSA-N
XLogP3.13
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 126107154
N-[(4-methoxy-2,3-dimethylphenyl)methylideneamino]thiophene-2-carboxamide
CID 4981001
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126252924
5-chloro-N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126118877
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 768844
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 126118156
N-[(3,5-dimethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643472
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 3657523
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135735432
N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135533806
3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid
CID 126108019
N-[(E)-(2-iodophenyl)methylideneamino]thiophene-2-carboxamide
CID 6910346

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide (CID 126114114) is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide is COc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is TUOQIOVKDBQIML-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-15-11-14(21-7-3-4-8-21)16(24-2)10-13(15)12-19-20-18(22)17-6-5-9-25-17/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,20,22)/b19-12+.
What are the key properties of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 126114114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).