5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile

C28H29N3O2S — CID 139470814

IUPAC5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile
SMILESC/C(=C/N(C)c1ccc(N2CC(C)OC(C)C2)cc1)c1c(C=O)cccc1-c1ccc(C#N)s1
InChIInChI=1S/C28H29N3O2S/c1-19(28-22(18-32)6-5-7-26(28)27-13-12-25(14-29)34-27)15-30(4)23-8-10-24(11-9-23)31-16-20(2)33-21(3)17-31/h5-13,15,18,20-21H,16-17H2,1-4H3/b19-15-
InChIKeyVDJPQTAJLHAWLF-CYVLTUHYSA-N
MW471.63 g/mol
LogP6.21
Rot. Bonds6

About 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile

5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile (PubChem CID 139470814) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile
PubChem CID139470814
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile
SMILESC/C(=C/N(C)c1ccc(N2CC(C)OC(C)C2)cc1)c1c(C=O)cccc1-c1ccc(C#N)s1
InChIInChI=1S/C28H29N3O2S/c1-19(28-22(18-32)6-5-7-26(28)27-13-12-25(14-29)34-27)15-30(4)23-8-10-24(11-9-23)31-16-20(2)33-21(3)17-31/h5-13,15,18,20-21H,16-17H2,1-4H3/b19-15-
InChIKeyVDJPQTAJLHAWLF-CYVLTUHYSA-N
XLogP6.21
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.21
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-5-phenylthiophene-2-carboxamide
CID 35147374
5-(4-Fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
CID 89132033
N-[(2-Methylphenyl)methyl]-N-{4-[2-(morpholin-4-YL)-2-oxoethyl]phenyl}thiophene-2-carboxamide
CID 46046581
5-(3-acetylphenyl)-N-(4-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 117089915
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
3-(2-Cyanophenyl)-5-(2-formylthiophen-3-yl)-1-phenyl-1,2-dihydropyridin-2-one
CID 10293257
4-[4-[[2-(5-Methylthiophen-2-yl)phenyl]methyl]piperazin-1-yl]benzaldehyde
CID 87257700
2-[3-(2-Formylthiophen-3-yl)-5-(2-oxo-1-pyridinyl)phenyl]benzonitrile
CID 87455712
2-[3-[3-(2-Formylthiophen-3-yl)phenyl]-2-oxo-1-pyridinyl]benzonitrile
CID 87555793
5-Formyl-2-morpholin-4-yl-4-(1-naphthalen-2-ylethyl)thiophene-3-carbonitrile
CID 88587777
5-(5-Formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
CID 89132032
5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
CID 118407208

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile (CID 139470814) is 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile is C/C(=C/N(C)c1ccc(N2CC(C)OC(C)C2)cc1)c1c(C=O)cccc1-c1ccc(C#N)s1.
What is the InChIKey of 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile?
The InChIKey is VDJPQTAJLHAWLF-CYVLTUHYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19(28-22(18-32)6-5-7-26(28)27-13-12-25(14-29)34-27)15-30(4)23-8-10-24(11-9-23)31-16-20(2)33-21(3)17-31/h5-13,15,18,20-21H,16-17H2,1-4H3/b19-15-.
What are the key properties of 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile?
5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile has a molecular weight of 471.63 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(Z)-1-[4-(2,6-dimethylmorpholin-4-yl)-N-methylanilino]prop-1-en-2-yl]-3-formylphenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 139470814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).