[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate

C18H14Cl2N2O2S — CID 2824162

IUPAC[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate
SMILESCC(=NOC(=O)Nc1ccc(Cl)cc1)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C18H14Cl2N2O2S/c1-10-15-9-13(20)5-8-16(15)25-17(10)11(2)22-24-18(23)21-14-6-3-12(19)4-7-14/h3-9H,1-2H3,(H,21,23)
InChIKeyYSVFHVIJQNGGKE-UHFFFAOYSA-N
MW393.30 g/mol
LogP6.49
Rot. Bonds3

About [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate

[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate (PubChem CID 2824162) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate
PubChem CID2824162
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate
SMILESCC(=NOC(=O)Nc1ccc(Cl)cc1)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C18H14Cl2N2O2S/c1-10-15-9-13(20)5-8-16(15)25-17(10)11(2)22-24-18(23)21-14-6-3-12(19)4-7-14/h3-9H,1-2H3,(H,21,23)
InChIKeyYSVFHVIJQNGGKE-UHFFFAOYSA-N
XLogP6.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 56.49
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-(4-chlorophenyl)carbamate?
The IUPAC name of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate (CID 2824162) is [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate is CC(=NOC(=O)Nc1ccc(Cl)cc1)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate?
The InChIKey is YSVFHVIJQNGGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c1-10-15-9-13(20)5-8-16(15)25-17(10)11(2)22-24-18(23)21-14-6-3-12(19)4-7-14/h3-9H,1-2H3,(H,21,23).
What are the key properties of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate?
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-(4-chlorophenyl)carbamate has a molecular weight of 393.30 g/mol, XLogP of 6.49, 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-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2824162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).