2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine

C19H20N4O2S2 — CID 129266592

IUPAC2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3ncco3)cc(C3=CN=C(C)C3)c2c1N
InChIInChI=1S/C19H20N4O2S2/c1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-18(15)26-19)17-21-5-6-25-17/h5-6,9-10H,3-4,7-8,20H2,1-2H3
InChIKeyIRONXLLSSNVZOS-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.65
Rot. Bonds6

About 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 129266592) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID129266592
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3ncco3)cc(C3=CN=C(C)C3)c2c1N
InChIInChI=1S/C19H20N4O2S2/c1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-18(15)26-19)17-21-5-6-25-17/h5-6,9-10H,3-4,7-8,20H2,1-2H3
InChIKeyIRONXLLSSNVZOS-UHFFFAOYSA-N
XLogP4.65
TPSA94.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 129266592) is 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3ncco3)cc(C3=CN=C(C)C3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is IRONXLLSSNVZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-18(15)26-19)17-21-5-6-25-17/h5-6,9-10H,3-4,7-8,20H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 400.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 129266592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).