3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide

C22H18N4O2S2 — CID 23150924

IUPAC3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide
SMILESCC(=O)Nc1cc(CSc2ccsc2C(=O)Nc2cc3ccccc3cn2)ccn1
InChIInChI=1S/C22H18N4O2S2/c1-14(27)25-19-10-15(6-8-23-19)13-30-18-7-9-29-21(18)22(28)26-20-11-16-4-2-3-5-17(16)12-24-20/h2-12H,13H2,1H3,(H,23,25,27)(H,24,26,28)
InChIKeyCLNAZLMGUFXBLT-UHFFFAOYSA-N
MW434.55 g/mol
LogP5.19
Rot. Bonds6

About 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide

3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide (PubChem CID 23150924) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide
PubChem CID23150924
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide
SMILESCC(=O)Nc1cc(CSc2ccsc2C(=O)Nc2cc3ccccc3cn2)ccn1
InChIInChI=1S/C22H18N4O2S2/c1-14(27)25-19-10-15(6-8-23-19)13-30-18-7-9-29-21(18)22(28)26-20-11-16-4-2-3-5-17(16)12-24-20/h2-12H,13H2,1H3,(H,23,25,27)(H,24,26,28)
InChIKeyCLNAZLMGUFXBLT-UHFFFAOYSA-N
XLogP5.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide (CID 23150924) is 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide is CC(=O)Nc1cc(CSc2ccsc2C(=O)Nc2cc3ccccc3cn2)ccn1.
What is the InChIKey of 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide?
The InChIKey is CLNAZLMGUFXBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-14(27)25-19-10-15(6-8-23-19)13-30-18-7-9-29-21(18)22(28)26-20-11-16-4-2-3-5-17(16)12-24-20/h2-12H,13H2,1H3,(H,23,25,27)(H,24,26,28).
What are the key properties of 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide?
3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 23150924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).