2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate

C18H15N3O2S — CID 166224034

IUPAC2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate
SMILESCc1ccc2c(C(=O)OCCNc3ncccc3C#N)csc2c1
InChIInChI=1S/C18H15N3O2S/c1-12-4-5-14-15(11-24-16(14)9-12)18(22)23-8-7-21-17-13(10-19)3-2-6-20-17/h2-6,9,11H,7-8H2,1H3,(H,20,21)
InChIKeyFUMPGZCOZUBFEW-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.75
Rot. Bonds5

About 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate

2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate (PubChem CID 166224034) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate
PubChem CID166224034
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate
SMILESCc1ccc2c(C(=O)OCCNc3ncccc3C#N)csc2c1
InChIInChI=1S/C18H15N3O2S/c1-12-4-5-14-15(11-24-16(14)9-12)18(22)23-8-7-21-17-13(10-19)3-2-6-20-17/h2-6,9,11H,7-8H2,1H3,(H,20,21)
InChIKeyFUMPGZCOZUBFEW-UHFFFAOYSA-N
XLogP3.75
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate (CID 166224034) is 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate is Cc1ccc2c(C(=O)OCCNc3ncccc3C#N)csc2c1.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is FUMPGZCOZUBFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-12-4-5-14-15(11-24-16(14)9-12)18(22)23-8-7-21-17-13(10-19)3-2-6-20-17/h2-6,9,11H,7-8H2,1H3,(H,20,21).
What are the key properties of 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate?
2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)amino]ethyl 6-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 166224034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).