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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Related Compounds

2-Butylsulfinyl-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
CID 118059100
2-methylsulfonyl-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89967495
(5S)-5-[3-chloro-7-[4-(1,3-oxazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424771
6-(1,3-Oxazol-2-yl)-4-phenyl-2-propan-2-ylsulfinylthieno[2,3-b]pyridin-3-amine
CID 123216017
US20240043440, Example 70
CID 135387619
4,5,6-Trimethyl-2-(5-phenyl-1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 11645713
5-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-N-(3-methyl-4-pyridinyl)-1,3-thiazole-2-carboxamide
CID 59004527
5-[3-Methyl-5-(1,3-oxazol-2-yl)thiophen-2-yl]pyridine-2-carboxamide
CID 69287390
3-Amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 91981365
2-Butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059038
2-Butylsulfinyl-4-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059075
6-(1,3-Oxazol-2-yl)-4-phenyl-2-(propan-2-ylsulfinylmethylsulfanyl)pyridine-3-carbonitrile
CID 118059108

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).