[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate

C15H18N2O2S — CID 134120450

IUPAC[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate
SMILESC/C(=N\OC(=O)NC(C)C)c1sc2ccccc2c1C
InChIInChI=1S/C15H18N2O2S/c1-9(2)16-15(18)19-17-11(4)14-10(3)12-7-5-6-8-13(12)20-14/h5-9H,1-4H3,(H,16,18)/b17-11+
InChIKeyXMZUDJTVAXHTKP-GZTJUZNOSA-N
MW290.39 g/mol
LogP4.07
Rot. Bonds3

About [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate

[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate (PubChem CID 134120450) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate
PubChem CID134120450
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate
SMILESC/C(=N\OC(=O)NC(C)C)c1sc2ccccc2c1C
InChIInChI=1S/C15H18N2O2S/c1-9(2)16-15(18)19-17-11(4)14-10(3)12-7-5-6-8-13(12)20-14/h5-9H,1-4H3,(H,16,18)/b17-11+
InChIKeyXMZUDJTVAXHTKP-GZTJUZNOSA-N
XLogP4.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate?
The IUPAC name of [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate (CID 134120450) is [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate.
What is the SMILES notation for [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate?
The canonical SMILES for [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate is C/C(=N\OC(=O)NC(C)C)c1sc2ccccc2c1C.
What is the InChIKey of [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate?
The InChIKey is XMZUDJTVAXHTKP-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9(2)16-15(18)19-17-11(4)14-10(3)12-7-5-6-8-13(12)20-14/h5-9H,1-4H3,(H,16,18)/b17-11+.
What are the key properties of [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate?
[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate has a molecular weight of 290.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate is sourced from PubChem (CID 134120450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).