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

C23H18FN3O4S — CID 90061761

IUPACN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccnc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H18FN3O4S/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/h3-10,12H,11H2,1-2H3,(H,26,29)
InChIKeyUFTMUZRORJGOMH-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.13
Rot. Bonds7

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

N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061761) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061761
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccnc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C23H18FN3O4S/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/h3-10,12H,11H2,1-2H3,(H,26,29)
InChIKeyUFTMUZRORJGOMH-UHFFFAOYSA-N
XLogP4.13
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061761) is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-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-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is UFTMUZRORJGOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/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/h3-10,12H,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-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)pyrimidin-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 451.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 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-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).