3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C27H26N2O3S — CID 68774415

IUPAC3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc5ccccc5o4)c3)c2C1
InChIInChI=1S/C27H26N2O3S/c1-27(2)15-19-24(26(29-9-11-31-12-10-29)33-25(19)21(30)16-27)18-7-8-28-20(13-18)23-14-17-5-3-4-6-22(17)32-23/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyLGMQQRLVRCVJIH-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.22
Rot. Bonds3

About 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68774415) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68774415
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc5ccccc5o4)c3)c2C1
InChIInChI=1S/C27H26N2O3S/c1-27(2)15-19-24(26(29-9-11-31-12-10-29)33-25(19)21(30)16-27)18-7-8-28-20(13-18)23-14-17-5-3-4-6-22(17)32-23/h3-8,13-14H,9-12,15-16H2,1-2H3
InChIKeyLGMQQRLVRCVJIH-UHFFFAOYSA-N
XLogP6.22
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68774415) is 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc5ccccc5o4)c3)c2C1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is LGMQQRLVRCVJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-27(2)15-19-24(26(29-9-11-31-12-10-29)33-25(19)21(30)16-27)18-7-8-28-20(13-18)23-14-17-5-3-4-6-22(17)32-23/h3-8,13-14H,9-12,15-16H2,1-2H3.
What are the key properties of 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 458.58 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68774415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).