[(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate

C15H11ClN2O2S — CID 3705833

IUPAC[(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate
SMILESCn1c(Cl)c(C=NOC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C15H11ClN2O2S/c1-18-12-6-3-2-5-10(12)11(14(18)16)9-17-20-15(19)13-7-4-8-21-13/h2-9H,1H3
InChIKeyMGFPQQIYLXUNCG-UHFFFAOYSA-N
MW318.79 g/mol
LogP4.08
Rot. Bonds3

About [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate

[(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate (PubChem CID 3705833) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate
PubChem CID3705833
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name[(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate
SMILESCn1c(Cl)c(C=NOC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C15H11ClN2O2S/c1-18-12-6-3-2-5-10(12)11(14(18)16)9-17-20-15(19)13-7-4-8-21-13/h2-9H,1H3
InChIKeyMGFPQQIYLXUNCG-UHFFFAOYSA-N
XLogP4.08
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate?
The IUPAC name of [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate (CID 3705833) is [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate.
What is the SMILES notation for [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate?
The canonical SMILES for [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate is Cn1c(Cl)c(C=NOC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate?
The InChIKey is MGFPQQIYLXUNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c1-18-12-6-3-2-5-10(12)11(14(18)16)9-17-20-15(19)13-7-4-8-21-13/h2-9H,1H3.
What are the key properties of [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate?
[(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate has a molecular weight of 318.79 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-1-methylindol-3-yl)methylideneamino] thiophene-2-carboxylate is sourced from PubChem (CID 3705833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).