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

C24H20ClFN2O4S — CID 90043011

IUPACN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2cc(Cl)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C24H20ClFN2O4S/c1-31-21-7-6-13(8-22(21)32-2)24(30)27-11-20(29)19-10-14(25)9-18(28-19)16-12-33-23-15(16)4-3-5-17(23)26/h3-10,12,20,29H,11H2,1-2H3,(H,27,30)
InChIKeySHMYXKQFNMQYHA-UHFFFAOYSA-N
MW486.95 g/mol
LogP5.24
Rot. Bonds7

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

N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90043011) has the molecular formula C24H20ClFN2O4S and a molecular weight of 486.95 g/mol. Its IUPAC name is N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90043011
Molecular FormulaC24H20ClFN2O4S
Molecular Weight486.95 g/mol
Exact Mass486.08
IUPAC NameN-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2cc(Cl)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C24H20ClFN2O4S/c1-31-21-7-6-13(8-22(21)32-2)24(30)27-11-20(29)19-10-14(25)9-18(28-19)16-12-33-23-15(16)4-3-5-17(23)26/h3-10,12,20,29H,11H2,1-2H3,(H,27,30)
InChIKeySHMYXKQFNMQYHA-UHFFFAOYSA-N
XLogP5.24
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90043011) is N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(O)c2cc(Cl)cc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is SHMYXKQFNMQYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4S/c1-31-21-7-6-13(8-22(21)32-2)24(30)27-11-20(29)19-10-14(25)9-18(28-19)16-12-33-23-15(16)4-3-5-17(23)26/h3-10,12,20,29H,11H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 486.95 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90043011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).