3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide

C26H25N3O3S — CID 1248217

IUPAC3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)oc2c1
InChIInChI=1S/C26H25N3O3S/c1-15-9-10-18-16(2)23(32-20(18)12-15)25(31)29-26-22(19-7-3-4-8-21(19)33-26)24(30)28-14-17-6-5-11-27-13-17/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOZVZXXSJPMCLKG-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.57
Rot. Bonds5

About 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide

3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 1248217) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
PubChem CID1248217
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)oc2c1
InChIInChI=1S/C26H25N3O3S/c1-15-9-10-18-16(2)23(32-20(18)12-15)25(31)29-26-22(19-7-3-4-8-21(19)33-26)24(30)28-14-17-6-5-11-27-13-17/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyOZVZXXSJPMCLKG-UHFFFAOYSA-N
XLogP5.57
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide (CID 1248217) is 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)oc2c1.
What is the InChIKey of 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is OZVZXXSJPMCLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-15-9-10-18-16(2)23(32-20(18)12-15)25(31)29-26-22(19-7-3-4-8-21(19)33-26)24(30)28-14-17-6-5-11-27-13-17/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide?
3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1248217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).