ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate

C20H20N2O2S — CID 23774677

IUPACethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(N(C)C)cc2)sc2ccccc12
InChIInChI=1S/C20H20N2O2S/c1-4-24-20(23)18-16-7-5-6-8-17(16)25-19(18)21-13-14-9-11-15(12-10-14)22(2)3/h5-13H,4H2,1-3H3
InChIKeyNJRFQSHBOBXBIT-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.89
Rot. Bonds5

About ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate (PubChem CID 23774677) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
PubChem CID23774677
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(N(C)C)cc2)sc2ccccc12
InChIInChI=1S/C20H20N2O2S/c1-4-24-20(23)18-16-7-5-6-8-17(16)25-19(18)21-13-14-9-11-15(12-10-14)22(2)3/h5-13H,4H2,1-3H3
InChIKeyNJRFQSHBOBXBIT-UHFFFAOYSA-N
XLogP4.89
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-3-carboxylate
CID 23888766
ethyl 2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23916760
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526
ethyl 2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774675
ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23745523
ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23803768
ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 19165384
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4598633
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate
CID 101459588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate (CID 23774677) is ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(N(C)C)cc2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
The InChIKey is NJRFQSHBOBXBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-4-24-20(23)18-16-7-5-6-8-17(16)25-19(18)21-13-14-9-11-15(12-10-14)22(2)3/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23774677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).