2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine

C19H19N3O2S2 — CID 129266586

IUPAC2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine
SMILESCCCCS(=O)c1cc2c(C3=CN=C(C)C3)cc(-c3nccs3)nc2o1
InChIInChI=1S/C19H19N3O2S2/c1-3-4-7-26(23)17-10-15-14(13-8-12(2)21-11-13)9-16(22-18(15)24-17)19-20-5-6-25-19/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyMBYSWMYURKFRPA-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.06
Rot. Bonds6

About 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine

2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine (PubChem CID 129266586) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine
PubChem CID129266586
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine
SMILESCCCCS(=O)c1cc2c(C3=CN=C(C)C3)cc(-c3nccs3)nc2o1
InChIInChI=1S/C19H19N3O2S2/c1-3-4-7-26(23)17-10-15-14(13-8-12(2)21-11-13)9-16(22-18(15)24-17)19-20-5-6-25-19/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyMBYSWMYURKFRPA-UHFFFAOYSA-N
XLogP5.06
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine?
The IUPAC name of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine (CID 129266586) is 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine.
What is the SMILES notation for 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine?
The canonical SMILES for 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine is CCCCS(=O)c1cc2c(C3=CN=C(C)C3)cc(-c3nccs3)nc2o1.
What is the InChIKey of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine?
The InChIKey is MBYSWMYURKFRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-3-4-7-26(23)17-10-15-14(13-8-12(2)21-11-13)9-16(22-18(15)24-17)19-20-5-6-25-19/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine?
2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine has a molecular weight of 385.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridine is sourced from PubChem (CID 129266586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).