N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

C23H20FN3O4S — CID 90044196

IUPACN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2ccnc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H20FN3O4S/c1-30-19-7-6-13(10-20(19)31-2)23(29)26-11-18(28)17-8-9-25-22(27-17)15-12-32-21-14(15)4-3-5-16(21)24/h3-10,12,18,28H,11H2,1-2H3,(H,26,29)
InChIKeyLKUKLKRWMTUFQM-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.98
Rot. Bonds7

About N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90044196) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90044196
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2ccnc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H20FN3O4S/c1-30-19-7-6-13(10-20(19)31-2)23(29)26-11-18(28)17-8-9-25-22(27-17)15-12-32-21-14(15)4-3-5-16(21)24/h3-10,12,18,28H,11H2,1-2H3,(H,26,29)
InChIKeyLKUKLKRWMTUFQM-UHFFFAOYSA-N
XLogP3.98
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-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-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90044196) is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(O)c2ccnc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is LKUKLKRWMTUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-30-19-7-6-13(10-20(19)31-2)23(29)26-11-18(28)17-8-9-25-22(27-17)15-12-32-21-14(15)4-3-5-16(21)24/h3-10,12,18,28H,11H2,1-2H3,(H,26,29).
What are the key properties of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 453.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90044196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).