N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen

C26H27N3S — CID 145392051

IUPACN-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
SMILESC=C/C(=C\N(C)C)c1ccc2cnc(N/C(=C/C)c3ccc4sccc4c3)cc2c1.[H][H]
InChIInChI=1S/C26H25N3S.H2/c1-5-18(17-29(3)4)19-7-8-22-16-27-26(15-23(22)13-19)28-24(6-2)20-9-10-25-21(14-20)11-12-30-25;/h5-17H,1H2,2-4H3,(H,27,28);1H/b18-17+,24-6+;
InChIKeyIVCQHWTUONCWIU-VXEQVOLJSA-N
MW413.59 g/mol
LogP7.26
Rot. Bonds6

About N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen

N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen (PubChem CID 145392051) has the molecular formula C26H27N3S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
PubChem CID145392051
Molecular FormulaC26H27N3S
Molecular Weight413.59 g/mol
Exact Mass413.19
IUPAC NameN-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
SMILESC=C/C(=C\N(C)C)c1ccc2cnc(N/C(=C/C)c3ccc4sccc4c3)cc2c1.[H][H]
InChIInChI=1S/C26H25N3S.H2/c1-5-18(17-29(3)4)19-7-8-22-16-27-26(15-23(22)13-19)28-24(6-2)20-9-10-25-21(14-20)11-12-30-25;/h5-17H,1H2,2-4H3,(H,27,28);1H/b18-17+,24-6+;
InChIKeyIVCQHWTUONCWIU-VXEQVOLJSA-N
XLogP7.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-yl]-2-pyridin-4-ylacetamide
CID 145392347
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
CID 145392354
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
CID 145392625
N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-1-benzothiophene-5-carboxamide
CID 138586943
N-[6-[(1E)-1-(dimethylamino)penta-1,3,4-trien-2-yl]isoquinolin-3-yl]-2-propan-2-yloxypyridine-4-carboxamide
CID 176547328
6-[(3E)-penta-1,3-dien-3-yl]-N-[1-[3-(piperidin-4-ylmethyl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392240
N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]-1-benzothiophene-5-carboxamide
CID 138590221
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392368
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786865
2-N-(1-benzothiophen-5-yl)-4-methylpyridine-2,5-diamine
CID 79175673
6-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-N-(1-pyrrolidin-3-ylethenyl)isoquinolin-3-amine
CID 166954392

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?
The IUPAC name of N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen (CID 145392051) is N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen.
What is the SMILES notation for N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?
The canonical SMILES for N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen is C=C/C(=C\N(C)C)c1ccc2cnc(N/C(=C/C)c3ccc4sccc4c3)cc2c1.[H][H].
What is the InChIKey of N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?
The InChIKey is IVCQHWTUONCWIU-VXEQVOLJSA-N. The full InChI is InChI=1S/C26H25N3S.H2/c1-5-18(17-29(3)4)19-7-8-22-16-27-26(15-23(22)13-19)28-24(6-2)20-9-10-25-21(14-20)11-12-30-25;/h5-17H,1H2,2-4H3,(H,27,28);1H/b18-17+,24-6+;.
What are the key properties of N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?
N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen has a molecular weight of 413.59 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-benzothiophen-5-yl)prop-1-enyl]-6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen is sourced from PubChem (CID 145392051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).