6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine

C22H22N4OS2 — CID 142485859

IUPAC6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCC[S@](=O)c1sc2nc(-c3ccc(N)nc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H22N4OS2/c1-2-3-11-29(27)22-20(24)19-16(14-7-5-4-6-8-14)12-17(26-21(19)28-22)15-9-10-18(23)25-13-15/h4-10,12-13H,2-3,11,24H2,1H3,(H2,23,25)/t29-/m0/s1
InChIKeyPCFWZAFETYCGST-LJAQVGFWSA-N
MW422.58 g/mol
LogP5.10
Rot. Bonds6

About 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine

6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 142485859) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID142485859
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCC[S@](=O)c1sc2nc(-c3ccc(N)nc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H22N4OS2/c1-2-3-11-29(27)22-20(24)19-16(14-7-5-4-6-8-14)12-17(26-21(19)28-22)15-9-10-18(23)25-13-15/h4-10,12-13H,2-3,11,24H2,1H3,(H2,23,25)/t29-/m0/s1
InChIKeyPCFWZAFETYCGST-LJAQVGFWSA-N
XLogP5.10
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine (CID 142485859) is 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine is CCCC[S@](=O)c1sc2nc(-c3ccc(N)nc3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is PCFWZAFETYCGST-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-2-3-11-29(27)22-20(24)19-16(14-7-5-4-6-8-14)12-17(26-21(19)28-22)15-9-10-18(23)25-13-15/h4-10,12-13H,2-3,11,24H2,1H3,(H2,23,25)/t29-/m0/s1.
What are the key properties of 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine?
6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 422.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 142485859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).