N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

C24H22FN3O5S — CID 90044018

IUPACN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C24H22FN3O5S/c1-31-19-8-7-13(9-20(19)32-2)24(30)26-11-18(29)23-27-17(10-21(28-23)33-3)15-12-34-22-14(15)5-4-6-16(22)25/h4-10,12,18,29H,11H2,1-3H3,(H,26,30)
InChIKeyANUCTNQBZINMOI-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.99
Rot. Bonds8

About N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90044018) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90044018
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C24H22FN3O5S/c1-31-19-8-7-13(9-20(19)32-2)24(30)26-11-18(29)23-27-17(10-21(28-23)33-3)15-12-34-22-14(15)5-4-6-16(22)25/h4-10,12,18,29H,11H2,1-3H3,(H,26,30)
InChIKeyANUCTNQBZINMOI-UHFFFAOYSA-N
XLogP3.99
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90044018) is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is COc1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is ANUCTNQBZINMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-31-19-8-7-13(9-20(19)32-2)24(30)26-11-18(29)23-27-17(10-21(28-23)33-3)15-12-34-22-14(15)5-4-6-16(22)25/h4-10,12,18,29H,11H2,1-3H3,(H,26,30).
What are the key properties of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 483.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90044018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).