N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C28H27FN2O5S — CID 90061574

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cc(C(C)C)c2OC)cc1OC
InChIInChI=1S/C28H27FN2O5S/c1-15(2)18-12-21(19-14-37-27-17(19)7-6-8-20(27)29)31-25(26(18)36-5)22(32)13-30-28(33)16-9-10-23(34-3)24(11-16)35-4/h6-12,14-15H,13H2,1-5H3,(H,30,33)
InChIKeyYLXIIOBHMMUQGS-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.86
Rot. Bonds9

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061574) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061574
Molecular FormulaC28H27FN2O5S
Molecular Weight522.60 g/mol
Exact Mass522.16
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cc(C(C)C)c2OC)cc1OC
InChIInChI=1S/C28H27FN2O5S/c1-15(2)18-12-21(19-14-37-27-17(19)7-6-8-20(27)29)31-25(26(18)36-5)22(32)13-30-28(33)16-9-10-23(34-3)24(11-16)35-4/h6-12,14-15H,13H2,1-5H3,(H,30,33)
InChIKeyYLXIIOBHMMUQGS-UHFFFAOYSA-N
XLogP5.86
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide 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 N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061574) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cc(C(C)C)c2OC)cc1OC.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is YLXIIOBHMMUQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-15(2)18-12-21(19-14-37-27-17(19)7-6-8-20(27)29)31-25(26(18)36-5)22(32)13-30-28(33)16-9-10-23(34-3)24(11-16)35-4/h6-12,14-15H,13H2,1-5H3,(H,30,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 522.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).