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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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).