2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H23N3O2S — CID 126171324

IUPAC2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(OCC(=O)N3CCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C22H23N3O2S/c23-13-19-18-5-1-2-6-20(18)28-22(19)24-14-16-7-9-17(10-8-16)27-15-21(26)25-11-3-4-12-25/h7-10,14H,1-6,11-12,15H2
InChIKeyRPNGTBATFBDEPN-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.25
Rot. Bonds5

About 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126171324) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126171324
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(OCC(=O)N3CCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C22H23N3O2S/c23-13-19-18-5-1-2-6-20(18)28-22(19)24-14-16-7-9-17(10-8-16)27-15-21(26)25-11-3-4-12-25/h7-10,14H,1-6,11-12,15H2
InChIKeyRPNGTBATFBDEPN-UHFFFAOYSA-N
XLogP4.25
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 56695581
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791
2-cyano-N-[(E)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 21212205
[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 23938959
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 50884329
(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094848
2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126219463
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126171324) is 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2ccc(OCC(=O)N3CCCC3)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is RPNGTBATFBDEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c23-13-19-18-5-1-2-6-20(18)28-22(19)24-14-16-7-9-17(10-8-16)27-15-21(26)25-11-3-4-12-25/h7-10,14H,1-6,11-12,15H2.
What are the key properties of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 393.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126171324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).