[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate

C18H15ClN2O2S — CID 2824161

IUPAC[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
SMILESCC(=NOC(=O)Nc1ccccc1)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C18H15ClN2O2S/c1-11-15-10-13(19)8-9-16(15)24-17(11)12(2)21-23-18(22)20-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,20,22)
InChIKeyCWCSYGXTXHVDIL-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.84
Rot. Bonds3

About [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate

[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate (PubChem CID 2824161) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate.

Molecular Properties

Compound Name[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
PubChem CID2824161
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
SMILESCC(=NOC(=O)Nc1ccccc1)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C18H15ClN2O2S/c1-11-15-10-13(19)8-9-16(15)24-17(11)12(2)21-23-18(22)20-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,20,22)
InChIKeyCWCSYGXTXHVDIL-UHFFFAOYSA-N
XLogP5.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.84
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 [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate?
The IUPAC name of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate (CID 2824161) is [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate.
What is the SMILES notation for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate?
The canonical SMILES for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate is CC(=NOC(=O)Nc1ccccc1)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate?
The InChIKey is CWCSYGXTXHVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-11-15-10-13(19)8-9-16(15)24-17(11)12(2)21-23-18(22)20-14-6-4-3-5-7-14/h3-10H,1-2H3,(H,20,22).
What are the key properties of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate?
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate has a molecular weight of 358.85 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate is sourced from PubChem (CID 2824161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).