2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol

C21H20N2OS — CID 165107199

IUPAC2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol
SMILES[C-]#[N+]/C(=C\c1cc2ccc(N(C)CCO)cc2s1)c1ccc(C)cc1
InChIInChI=1S/C21H20N2OS/c1-15-4-6-16(7-5-15)20(22-2)14-19-12-17-8-9-18(13-21(17)25-19)23(3)10-11-24/h4-9,12-14,24H,10-11H2,1,3H3/b20-14-
InChIKeyIMAWLGDUCQXCTI-ZHZULCJRSA-N
MW348.47 g/mol
LogP5.06
Rot. Bonds5

About 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol

2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol (PubChem CID 165107199) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol
PubChem CID165107199
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol
SMILES[C-]#[N+]/C(=C\c1cc2ccc(N(C)CCO)cc2s1)c1ccc(C)cc1
InChIInChI=1S/C21H20N2OS/c1-15-4-6-16(7-5-15)20(22-2)14-19-12-17-8-9-18(13-21(17)25-19)23(3)10-11-24/h4-9,12-14,24H,10-11H2,1,3H3/b20-14-
InChIKeyIMAWLGDUCQXCTI-ZHZULCJRSA-N
XLogP5.06
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[10-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethanol
CID 165030441
2-[1-benzothiophen-6-yl(methyl)amino]ethanol
CID 139315123
2-[N-methyl-4-(4-methylphenyl)anilino]ethanol
CID 134375637
4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine
CID 165057771
4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine;tert-butyl (Z)-3-[6-[2-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]-2-isocyanoprop-2-enoate
CID 158468830
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
2-[(6-bromonaphthalen-2-yl)-methylamino]ethanol
CID 132597175
5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde
CID 138667112
2-[methyl(thieno[3,2-b][1]benzothiol-6-yl)amino]ethanol
CID 139314965
tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate
CID 139314944
2-(4-bromo-N,3-dimethylanilino)ethanol
CID 82117999
5-(N,4-dimethylanilino)pentan-1-ol
CID 62226910

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol (CID 165107199) is 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol is [C-]#[N+]/C(=C\c1cc2ccc(N(C)CCO)cc2s1)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol?
The InChIKey is IMAWLGDUCQXCTI-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-15-4-6-16(7-5-15)20(22-2)14-19-12-17-8-9-18(13-21(17)25-19)23(3)10-11-24/h4-9,12-14,24H,10-11H2,1,3H3/b20-14-.
What are the key properties of 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol?
2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol has a molecular weight of 348.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-2-isocyano-2-(4-methylphenyl)ethenyl]-1-benzothiophen-6-yl]-methylamino]ethanol is sourced from PubChem (CID 165107199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).