ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate

C23H22N2O2S — CID 101459588

IUPACethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1-c1ccccc1/C2=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C23H22N2O2S/c1-4-27-23(26)20-19-17-8-6-5-7-16(17)18(21(19)28-22(20)24)13-14-9-11-15(12-10-14)25(2)3/h5-13H,4,24H2,1-3H3/b18-13+
InChIKeyRCFHYJCONOSCBL-QGOAFFKASA-N
MW390.51 g/mol
LogP5.14
Rot. Bonds4

About ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate

ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate (PubChem CID 101459588) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate
PubChem CID101459588
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Nameethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1-c1ccccc1/C2=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C23H22N2O2S/c1-4-27-23(26)20-19-17-8-6-5-7-16(17)18(21(19)28-22(20)24)13-14-9-11-15(12-10-14)25(2)3/h5-13H,4,24H2,1-3H3/b18-13+
InChIKeyRCFHYJCONOSCBL-QGOAFFKASA-N
XLogP5.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 122182247
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774677
ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate
CID 141488063
diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 54604550
N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline
CID 3711740
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4618609
ethyl 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713898
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1047650
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate?
The IUPAC name of ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate (CID 101459588) is ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate.
What is the SMILES notation for ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate?
The canonical SMILES for ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate is CCOC(=O)c1c(N)sc2c1-c1ccccc1/C2=C\c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate?
The InChIKey is RCFHYJCONOSCBL-QGOAFFKASA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-4-27-23(26)20-19-17-8-6-5-7-16(17)18(21(19)28-22(20)24)13-14-9-11-15(12-10-14)25(2)3/h5-13H,4,24H2,1-3H3/b18-13+.
What are the key properties of ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate?
ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate is sourced from PubChem (CID 101459588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).