2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine

C23H25N3O6S — CID 91972616

IUPAC2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
SMILESCOCc1cc(C)nc2sc(C3=NOC(Cc4cc(OC)c5c(c4OC)OCO5)C3)c(N)c12
InChIInChI=1S/C23H25N3O6S/c1-11-5-13(9-27-2)17-18(24)22(33-23(17)25-11)15-8-14(32-26-15)6-12-7-16(28-3)20-21(19(12)29-4)31-10-30-20/h5,7,14H,6,8-10,24H2,1-4H3
InChIKeyXLEPUAOZYHBXLH-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.81
Rot. Bonds7

About 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine

2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine (PubChem CID 91972616) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
PubChem CID91972616
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine
SMILESCOCc1cc(C)nc2sc(C3=NOC(Cc4cc(OC)c5c(c4OC)OCO5)C3)c(N)c12
InChIInChI=1S/C23H25N3O6S/c1-11-5-13(9-27-2)17-18(24)22(33-23(17)25-11)15-8-14(32-26-15)6-12-7-16(28-3)20-21(19(12)29-4)31-10-30-20/h5,7,14H,6,8-10,24H2,1-4H3
InChIKeyXLEPUAOZYHBXLH-UHFFFAOYSA-N
XLogP3.81
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine (CID 91972616) is 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine is COCc1cc(C)nc2sc(C3=NOC(Cc4cc(OC)c5c(c4OC)OCO5)C3)c(N)c12.
What is the InChIKey of 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
The InChIKey is XLEPUAOZYHBXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-11-5-13(9-27-2)17-18(24)22(33-23(17)25-11)15-8-14(32-26-15)6-12-7-16(28-3)20-21(19(12)29-4)31-10-30-20/h5,7,14H,6,8-10,24H2,1-4H3.
What are the key properties of 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine?
2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine has a molecular weight of 471.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 91972616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).