1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C26H28N2O3S — CID 67890899

IUPAC1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc2ccoc2c1)CCCC3
InChIInChI=1S/C26H28N2O3S/c1-14-21(24(15(2)29)31-26(3,4)5)22(16-12-19-18(27-13-16)10-11-30-19)23-17-8-6-7-9-20(17)32-25(23)28-14/h10-13,24H,6-9H2,1-5H3
InChIKeyOYCUTHROLGMHQP-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.74
Rot. Bonds4

About 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 67890899) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID67890899
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc2ccoc2c1)CCCC3
InChIInChI=1S/C26H28N2O3S/c1-14-21(24(15(2)29)31-26(3,4)5)22(16-12-19-18(27-13-16)10-11-30-19)23-17-8-6-7-9-20(17)32-25(23)28-14/h10-13,24H,6-9H2,1-5H3
InChIKeyOYCUTHROLGMHQP-UHFFFAOYSA-N
XLogP6.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 67890899) is 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2sc3c(c2c1-c1cnc2ccoc2c1)CCCC3.
What is the InChIKey of 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is OYCUTHROLGMHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-14-21(24(15(2)29)31-26(3,4)5)22(16-12-19-18(27-13-16)10-11-30-19)23-17-8-6-7-9-20(17)32-25(23)28-14/h10-13,24H,6-9H2,1-5H3.
What are the key properties of 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 448.59 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-furo[3,2-b]pyridin-6-yl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 67890899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).