3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide

C23H22N4OS2 — CID 1003813

IUPAC3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)CSc1ccccc1NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N
InChIInChI=1S/C23H22N4OS2/c1-14(2)13-29-19-6-4-3-5-18(19)26-22(28)21-20(24)16-7-8-17(27-23(16)30-21)15-9-11-25-12-10-15/h3-12,14H,13,24H2,1-2H3,(H,26,28)
InChIKeyXXUWPVWAYWYMQT-UHFFFAOYSA-N
MW434.59 g/mol
LogP5.94
Rot. Bonds6

About 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1003813) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID1003813
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)CSc1ccccc1NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N
InChIInChI=1S/C23H22N4OS2/c1-14(2)13-29-19-6-4-3-5-18(19)26-22(28)21-20(24)16-7-8-17(27-23(16)30-21)15-9-11-25-12-10-15/h3-12,14H,13,24H2,1-2H3,(H,26,28)
InChIKeyXXUWPVWAYWYMQT-UHFFFAOYSA-N
XLogP5.94
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide (CID 1003813) is 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide is CC(C)CSc1ccccc1NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N.
What is the InChIKey of 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is XXUWPVWAYWYMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-14(2)13-29-19-6-4-3-5-18(19)26-22(28)21-20(24)16-7-8-17(27-23(16)30-21)15-9-11-25-12-10-15/h3-12,14H,13,24H2,1-2H3,(H,26,28).
What are the key properties of 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 434.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-methylpropylsulfanyl)phenyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1003813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).