[[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate

C17H14ClN3O2S — CID 2824125

IUPAC[[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate
SMILESNC(Cc1csc2ccc(Cl)cc12)=NOC(=O)Nc1ccccc1
InChIInChI=1S/C17H14ClN3O2S/c18-12-6-7-15-14(9-12)11(10-24-15)8-16(19)21-23-17(22)20-13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H2,19,21)(H,20,22)
InChIKeyXYZNSRMWBKTOKS-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.62
Rot. Bonds4

About [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate

[[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate (PubChem CID 2824125) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate
PubChem CID2824125
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name[[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate
SMILESNC(Cc1csc2ccc(Cl)cc12)=NOC(=O)Nc1ccccc1
InChIInChI=1S/C17H14ClN3O2S/c18-12-6-7-15-14(9-12)11(10-24-15)8-16(19)21-23-17(22)20-13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H2,19,21)(H,20,22)
InChIKeyXYZNSRMWBKTOKS-UHFFFAOYSA-N
XLogP4.62
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate?
The IUPAC name of [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate (CID 2824125) is [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate?
The canonical SMILES for [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate is NC(Cc1csc2ccc(Cl)cc12)=NOC(=O)Nc1ccccc1.
What is the InChIKey of [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate?
The InChIKey is XYZNSRMWBKTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c18-12-6-7-15-14(9-12)11(10-24-15)8-16(19)21-23-17(22)20-13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H2,19,21)(H,20,22).
What are the key properties of [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate?
[[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate has a molecular weight of 359.84 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(5-chloro-1-benzothiophen-3-yl)ethylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 2824125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).